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Chemical ID: 4256049

Chemical ID:

4256049

Name [?]:

1-(2,4-dimethylphenoxy)-3-sec-butylamino-propan-2-ol

SMILES [?]:

CCC(C)NCC(COc1ccc(cc1C)C)O

InChi [?]:

InChI=1/C15H25NO2/c1-5-13(4)16-9-14(17)10-18-15-7-6-11(2)8-12(15)3/h6-8,13-14,16-17H,5,9-10H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,17,16,4,2,12,11,14,6,8,13,15,3,7,10,5,18,9/rA:18cCCCCNCCCOCCCCCCCCO/rB:s1;s2;s3;s3;s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s13;s7;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₅NO₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	2

ZAP Information [?]

Total:	7.91586
Area:	485.445
Solvation:	-4.22027
Coulombic:	-33.3258

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	251.365
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.78
LogP (Chemaxon):	3.2

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