[3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine

C14H23NS — CID 107752351

IUPAC[3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine
SMILESCc1cc(CN)ccc1CSCCC(C)C
InChIInChI=1S/C14H23NS/c1-11(2)6-7-16-10-14-5-4-13(9-15)8-12(14)3/h4-5,8,11H,6-7,9-10,15H2,1-3H3
InChIKeyCBGVFYXIRZYWGJ-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.73
Rot. Bonds6

About [3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine

[3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine (PubChem CID 107752351) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is [3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine
PubChem CID107752351
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name[3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine
SMILESCc1cc(CN)ccc1CSCCC(C)C
InChIInChI=1S/C14H23NS/c1-11(2)6-7-16-10-14-5-4-13(9-15)8-12(14)3/h4-5,8,11H,6-7,9-10,15H2,1-3H3
InChIKeyCBGVFYXIRZYWGJ-UHFFFAOYSA-N
XLogP3.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.73
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

[4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine
CID 114790763
1,4-bis(3-methylbutylsulfanylmethyl)benzene
CID 10686441
[4-(aminomethyl)-2-methylphenyl]methanethiol
CID 145486508
2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine
CID 82158205
[3-methyl-4-(pyridin-2-ylsulfanylmethyl)phenyl]methanamine
CID 114484730
[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine
CID 114484719
[3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 114484773
[3-methyl-4-(3-methylbutan-2-yloxymethyl)phenyl]methanamine
CID 114479420
2-methyl-6-(3-methylbutylsulfanylmethyl)phenol
CID 141259471
[4-(methoxymethyl)-3-methylphenyl]methanamine
CID 88997132
[3-methyl-4-(nitrosomethyl)phenyl]methanamine
CID 142082936
[3-chloro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine
CID 102669087

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine?
The IUPAC name of [3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine (CID 107752351) is [3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine.
What is the SMILES notation for [3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine?
The canonical SMILES for [3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine is Cc1cc(CN)ccc1CSCCC(C)C.
What is the InChIKey of [3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine?
The InChIKey is CBGVFYXIRZYWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-11(2)6-7-16-10-14-5-4-13(9-15)8-12(14)3/h4-5,8,11H,6-7,9-10,15H2,1-3H3.
What are the key properties of [3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine?
[3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine has a molecular weight of 237.41 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine is sourced from PubChem (CID 107752351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).