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Chemical ID: 6505449

Chemical ID:

6505449

Name [?]:

tert-butyl 4-[4-(hydroxymethyl)phenyl]piperazine-1-carboxylate

SMILES [?]:

CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(cc2)CO

InChi [?]:

InChI=1/C16H24N2O3/c1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-6-4-13(12-19)5-7-14/h4-7,19H,8-12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,4,16,18,15,19,10,12,9,13,20,17,14,6,2,11,8,21,7,5/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/rA:21nCCCCOCONCCNCCCCCCCCCO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;s8s12;s11;s14;d15;s16;d17;d14s18;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₄N₂O₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.89504
Area:	497.814
Solvation:	-3.55031
Coulombic:	-52.7126

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	292.373
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.32
LogP (Chemaxon):	2.34

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value