[3-[(4-methylsulfanylazepan-1-yl)methyl]phenyl]methanamine

C15H24N2S — CID 114236668

IUPAC[3-[(4-methylsulfanylazepan-1-yl)methyl]phenyl]methanamine
SMILESCSC1CCCN(Cc2cccc(CN)c2)CC1
InChIInChI=1S/C15H24N2S/c1-18-15-6-3-8-17(9-7-15)12-14-5-2-4-13(10-14)11-16/h2,4-5,10,15H,3,6-9,11-12,16H2,1H3
InChIKeyWBUWLHCBVYJZKC-UHFFFAOYSA-N
MW264.44 g/mol
LogP2.86
Rot. Bonds4

About [3-[(4-methylsulfanylazepan-1-yl)methyl]phenyl]methanamine

[3-[(4-methylsulfanylazepan-1-yl)methyl]phenyl]methanamine (PubChem CID 114236668) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is [3-[(4-methylsulfanylazepan-1-yl)methyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[(4-methylsulfanylazepan-1-yl)methyl]phenyl]methanamine
PubChem CID114236668
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name[3-[(4-methylsulfanylazepan-1-yl)methyl]phenyl]methanamine
SMILESCSC1CCCN(Cc2cccc(CN)c2)CC1
InChIInChI=1S/C15H24N2S/c1-18-15-6-3-8-17(9-7-15)12-14-5-2-4-13(10-14)11-16/h2,4-5,10,15H,3,6-9,11-12,16H2,1H3
InChIKeyWBUWLHCBVYJZKC-UHFFFAOYSA-N
XLogP2.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile
CID 114236948
1-[[3-(aminomethyl)phenyl]methyl]-3-methylpiperidin-4-ol
CID 114678032
[3-[(3-methoxypiperidin-1-yl)methyl]phenyl]methanamine
CID 102956590
3-iodo-5-[(4-methylsulfanylazepan-1-yl)methyl]aniline
CID 112751061
[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 61224005
[5-methyl-4-[(4-methylsulfanylazepan-1-yl)methyl]thiophen-2-yl]methanamine
CID 114238335
[3-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]methanamine
CID 61440746
2-[4-[[3-(aminomethyl)phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 62886075
6-methyl-2-[(4-methylsulfanylazepan-1-yl)methyl]pyrimidin-4-amine
CID 114237944
N-methyl-1-[3-[(4-methylazepan-1-yl)methyl]phenyl]methanamine
CID 55249216
3-[3-(pyrrolidin-1-ylmethyl)phenyl]propan-1-amine
CID 117311503
1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane
CID 114237822

Frequently Asked Questions

What is the IUPAC name of [3-[(4-methylsulfanylazepan-1-yl)methyl]phenyl]methanamine?
The IUPAC name of [3-[(4-methylsulfanylazepan-1-yl)methyl]phenyl]methanamine (CID 114236668) is [3-[(4-methylsulfanylazepan-1-yl)methyl]phenyl]methanamine.
What is the SMILES notation for [3-[(4-methylsulfanylazepan-1-yl)methyl]phenyl]methanamine?
The canonical SMILES for [3-[(4-methylsulfanylazepan-1-yl)methyl]phenyl]methanamine is CSC1CCCN(Cc2cccc(CN)c2)CC1.
What is the InChIKey of [3-[(4-methylsulfanylazepan-1-yl)methyl]phenyl]methanamine?
The InChIKey is WBUWLHCBVYJZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-18-15-6-3-8-17(9-7-15)12-14-5-2-4-13(10-14)11-16/h2,4-5,10,15H,3,6-9,11-12,16H2,1H3.
What are the key properties of [3-[(4-methylsulfanylazepan-1-yl)methyl]phenyl]methanamine?
[3-[(4-methylsulfanylazepan-1-yl)methyl]phenyl]methanamine has a molecular weight of 264.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methylsulfanylazepan-1-yl)methyl]phenyl]methanamine is sourced from PubChem (CID 114236668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).