1-N-[4-(propan-2-ylsulfanylmethyl)phenyl]hexane-1,2-diamine

C16H28N2S — CID 83961130

IUPAC1-N-[4-(propan-2-ylsulfanylmethyl)phenyl]hexane-1,2-diamine
SMILESCCCCC(N)CNc1ccc(CSC(C)C)cc1
InChIInChI=1S/C16H28N2S/c1-4-5-6-15(17)11-18-16-9-7-14(8-10-16)12-19-13(2)3/h7-10,13,15,18H,4-6,11-12,17H2,1-3H3
InChIKeyAUCWVXNNDQHECE-UHFFFAOYSA-N
MW280.48 g/mol
LogP4.26
Rot. Bonds9

About 1-N-[4-(propan-2-ylsulfanylmethyl)phenyl]hexane-1,2-diamine

1-N-[4-(propan-2-ylsulfanylmethyl)phenyl]hexane-1,2-diamine (PubChem CID 83961130) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is 1-N-[4-(propan-2-ylsulfanylmethyl)phenyl]hexane-1,2-diamine.

Molecular Properties

Compound Name1-N-[4-(propan-2-ylsulfanylmethyl)phenyl]hexane-1,2-diamine
PubChem CID83961130
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC Name1-N-[4-(propan-2-ylsulfanylmethyl)phenyl]hexane-1,2-diamine
SMILESCCCCC(N)CNc1ccc(CSC(C)C)cc1
InChIInChI=1S/C16H28N2S/c1-4-5-6-15(17)11-18-16-9-7-14(8-10-16)12-19-13(2)3/h7-10,13,15,18H,4-6,11-12,17H2,1-3H3
InChIKeyAUCWVXNNDQHECE-UHFFFAOYSA-N
XLogP4.26
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-(4-octylanilino)butan-1-ol
CID 45256386
1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine
CID 83951009
1-N-(3-propan-2-yloxyphenyl)hexane-1,2-diamine
CID 83961389
N-(3-methoxypropyl)-4-(propan-2-ylsulfanylmethyl)aniline
CID 83961138
1-N-(3-fluorophenyl)hexane-1,2-diamine
CID 83951003
1-N-(4-ethylphenyl)butane-1,2-diamine
CID 83961853
4-butyl-N-(2-methylpentyl)aniline
CID 43108404
4-(ethylsulfanylmethyl)-N-(2-methylpropyl)aniline
CID 83961206
N-[(2-methylphenyl)methyl]-4-(propan-2-ylsulfanylmethyl)aniline
CID 83961148
4-bromo-N-(2-methyloctyl)aniline
CID 135385362
4-(chloromethyl)-N-(2-ethylhexyl)aniline
CID 65026136
1-N-[(4-fluorophenyl)methyl]hexane-1,2-diamine
CID 83960594

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(propan-2-ylsulfanylmethyl)phenyl]hexane-1,2-diamine?
The IUPAC name of 1-N-[4-(propan-2-ylsulfanylmethyl)phenyl]hexane-1,2-diamine (CID 83961130) is 1-N-[4-(propan-2-ylsulfanylmethyl)phenyl]hexane-1,2-diamine.
What is the SMILES notation for 1-N-[4-(propan-2-ylsulfanylmethyl)phenyl]hexane-1,2-diamine?
The canonical SMILES for 1-N-[4-(propan-2-ylsulfanylmethyl)phenyl]hexane-1,2-diamine is CCCCC(N)CNc1ccc(CSC(C)C)cc1.
What is the InChIKey of 1-N-[4-(propan-2-ylsulfanylmethyl)phenyl]hexane-1,2-diamine?
The InChIKey is AUCWVXNNDQHECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-4-5-6-15(17)11-18-16-9-7-14(8-10-16)12-19-13(2)3/h7-10,13,15,18H,4-6,11-12,17H2,1-3H3.
What are the key properties of 1-N-[4-(propan-2-ylsulfanylmethyl)phenyl]hexane-1,2-diamine?
1-N-[4-(propan-2-ylsulfanylmethyl)phenyl]hexane-1,2-diamine has a molecular weight of 280.48 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(propan-2-ylsulfanylmethyl)phenyl]hexane-1,2-diamine is sourced from PubChem (CID 83961130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).