4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine

C15H25NS — CID 55091999

IUPAC4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine
SMILESCc1cccc(SCCCCNCC(C)C)c1
InChIInChI=1S/C15H25NS/c1-13(2)12-16-9-4-5-10-17-15-8-6-7-14(3)11-15/h6-8,11,13,16H,4-5,9-10,12H2,1-3H3
InChIKeyWVTHCGLWSOJXFV-UHFFFAOYSA-N
MW251.44 g/mol
LogP4.11
Rot. Bonds8

About 4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine

4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 55091999) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is 4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine
PubChem CID55091999
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine
SMILESCc1cccc(SCCCCNCC(C)C)c1
InChIInChI=1S/C15H25NS/c1-13(2)12-16-9-4-5-10-17-15-8-6-7-14(3)11-15/h6-8,11,13,16H,4-5,9-10,12H2,1-3H3
InChIKeyWVTHCGLWSOJXFV-UHFFFAOYSA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.11
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

N-[2-(3-methylphenyl)sulfanylethyl]pentan-3-amine
CID 62580669
2-methyl-N-[3-(3-methylphenyl)propyl]propan-1-amine
CID 62367422
2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
CID 66349687
9-(3-methylphenyl)sulfanylnonane-1-thiol
CID 105344760
1-(5-chloropentylsulfanyl)-3-methylbenzene
CID 63498946
N-ethyl-5-(3-methylphenyl)sulfanylpentan-2-amine
CID 64628101
N-methyl-6-(3-methylphenyl)sulfanylhexan-3-amine
CID 106808414
N-(3-methoxypropyl)-2-(3-methylphenyl)sulfanylpropan-1-amine
CID 55091998
3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine
CID 81019471
N-[2-(3-methylphenyl)sulfanylethyl]pentan-2-amine
CID 62580487
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
4-(3-methylphenyl)sulfanyl-N-propylbutan-2-amine
CID 64625894

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine (CID 55091999) is 4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine is Cc1cccc(SCCCCNCC(C)C)c1.
What is the InChIKey of 4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is WVTHCGLWSOJXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-13(2)12-16-9-4-5-10-17-15-8-6-7-14(3)11-15/h6-8,11,13,16H,4-5,9-10,12H2,1-3H3.
What are the key properties of 4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine?
4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 251.44 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 55091999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).