ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4665014

Chemical ID:

4665014

Name [?]:

2-methyl-1,3-ditert-butyl-hexahydropyrimidine

SMILES [?]:

CC1N(CCCN1C(C)(C)C)C(C)(C)C

InChi [?]:

InChI=1/C13H28N2/c1-11-14(12(2,3)4)9-8-10-15(11)13(5,6)7/h11H,8-10H2,1-7H3

InChi Info:

AuxInfo=1/0/N:1,9,10,11,13,14,15,5,6,4,2,8,12,7,3/E:(2,3,4,5,6,7)(9,10)(12,13)(14,15)/rA:15cCCNCCCNCCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s8;s8;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₈N₂
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	2

ZAP Information [?]

Total:	8.23146
Area:	365.552
Solvation:	-0.907336
Coulombic:	-10.0792

Bond Count [?]

All:	15
Single:	15
Double:	0
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	212.375
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.26
LogP (Chemaxon):	2.06

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