[4-(heptylsulfanylmethyl)phenyl]methanamine

C15H25NS — CID 66988842

IUPAC[4-(heptylsulfanylmethyl)phenyl]methanamine
SMILESCCCCCCCSCc1ccc(CN)cc1
InChIInChI=1S/C15H25NS/c1-2-3-4-5-6-11-17-13-15-9-7-14(12-16)8-10-15/h7-10H,2-6,11-13,16H2,1H3
InChIKeyZMLXTOFBXTXWFK-UHFFFAOYSA-N
MW251.44 g/mol
LogP4.35
Rot. Bonds9

About [4-(heptylsulfanylmethyl)phenyl]methanamine

[4-(heptylsulfanylmethyl)phenyl]methanamine (PubChem CID 66988842) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is [4-(heptylsulfanylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(heptylsulfanylmethyl)phenyl]methanamine
PubChem CID66988842
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name[4-(heptylsulfanylmethyl)phenyl]methanamine
SMILESCCCCCCCSCc1ccc(CN)cc1
InChIInChI=1S/C15H25NS/c1-2-3-4-5-6-11-17-13-15-9-7-14(12-16)8-10-15/h7-10H,2-6,11-13,16H2,1H3
InChIKeyZMLXTOFBXTXWFK-UHFFFAOYSA-N
XLogP4.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-4-(octylsulfanylmethyl)benzene
CID 10803615
1,3-bis(octadecylsulfanylmethyl)benzene
CID 170908895
[3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine
CID 107752201
N,N'-bis[4-(dodecylsulfanylmethyl)phenyl]-N,N'-dimethylethanedithioamide
CID 19832454
[4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine
CID 107752221
2-(octylsulfanylmethyl)benzene-1,3-diol
CID 10659558
[3-(propylsulfanylmethyl)phenyl]methanamine
CID 43530073
1-ethenyl-3-(hexylsulfanylmethyl)benzene
CID 89419338
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659
2-[4-(pentylsulfanylmethyl)phenyl]propanehydrazide
CID 107760947
(4-decoxyphenyl)methanamine
CID 55187501
4-(aminomethyl)-N-ethyl-N-octylaniline
CID 43275853

Frequently Asked Questions

What is the IUPAC name of [4-(heptylsulfanylmethyl)phenyl]methanamine?
The IUPAC name of [4-(heptylsulfanylmethyl)phenyl]methanamine (CID 66988842) is [4-(heptylsulfanylmethyl)phenyl]methanamine.
What is the SMILES notation for [4-(heptylsulfanylmethyl)phenyl]methanamine?
The canonical SMILES for [4-(heptylsulfanylmethyl)phenyl]methanamine is CCCCCCCSCc1ccc(CN)cc1.
What is the InChIKey of [4-(heptylsulfanylmethyl)phenyl]methanamine?
The InChIKey is ZMLXTOFBXTXWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-2-3-4-5-6-11-17-13-15-9-7-14(12-16)8-10-15/h7-10H,2-6,11-13,16H2,1H3.
What are the key properties of [4-(heptylsulfanylmethyl)phenyl]methanamine?
[4-(heptylsulfanylmethyl)phenyl]methanamine has a molecular weight of 251.44 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(heptylsulfanylmethyl)phenyl]methanamine is sourced from PubChem (CID 66988842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).