N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine

C14H23NS — CID 115639268

IUPACN-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1cccc(C)c1C
InChIInChI=1S/C14H23NS/c1-12-7-6-8-14(13(12)2)11-15-9-4-5-10-16-3/h6-8,15H,4-5,9-11H2,1-3H3
InChIKeyGCTMKSQLJMEBLJ-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.54
Rot. Bonds7

About N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine

N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine (PubChem CID 115639268) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine
PubChem CID115639268
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC NameN-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1cccc(C)c1C
InChIInChI=1S/C14H23NS/c1-12-7-6-8-14(13(12)2)11-15-9-4-5-10-16-3/h6-8,15H,4-5,9-11H2,1-3H3
InChIKeyGCTMKSQLJMEBLJ-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.54
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

3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978613
N-[(2,3-dimethylphenyl)methyl]-3-methoxypropan-1-amine
CID 60657619
N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine
CID 114124881
N-[(2-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 60658226
N-[(2,3-dimethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 60657470
2-methyl-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 112553913
4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine
CID 103088166
N-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103614549
N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639168
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine
CID 115639253
N-[(2,3-dimethylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 54941227
N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615243

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine (CID 115639268) is N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine is CSCCCCNCc1cccc(C)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is GCTMKSQLJMEBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-12-7-6-8-14(13(12)2)11-15-9-4-5-10-16-3/h6-8,15H,4-5,9-11H2,1-3H3.
What are the key properties of N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine?
N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 237.41 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115639268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).