N-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine

C16H27NS — CID 114247868

IUPACN-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine
SMILESCCSCCCNC(C)CCc1cccc(C)c1
InChIInChI=1S/C16H27NS/c1-4-18-12-6-11-17-15(3)9-10-16-8-5-7-14(2)13-16/h5,7-8,13,15,17H,4,6,9-12H2,1-3H3
InChIKeyGAUKWIQSTCBSKX-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.05
Rot. Bonds9

About N-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine

N-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine (PubChem CID 114247868) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is N-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine.

Molecular Properties

Compound NameN-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine
PubChem CID114247868
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC NameN-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine
SMILESCCSCCCNC(C)CCc1cccc(C)c1
InChIInChI=1S/C16H27NS/c1-4-18-12-6-11-17-15(3)9-10-16-8-5-7-14(2)13-16/h5,7-8,13,15,17H,4,6,9-12H2,1-3H3
InChIKeyGAUKWIQSTCBSKX-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
4-(3-methylphenyl)-N-(3-phenylpropyl)butan-2-amine
CID 63420680
N-[3-[4-(3-methylphenyl)butan-2-ylamino]propyl]methanesulfonamide
CID 103776608
3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid
CID 61171891
N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329
4-(3-methylphenyl)-N-(2-prop-2-enoxyethyl)butan-2-amine
CID 113364661
2-N,2-N-dimethyl-1-N-[4-(3-methylphenyl)butan-2-yl]propane-1,2-diamine
CID 61169167
N-[(2-ethylphenyl)methyl]-4-(3-methylphenyl)butan-2-amine
CID 64680088
2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide
CID 61169942
4-(3-methylphenyl)-N-(2-pyrazol-1-ylethyl)butan-2-amine
CID 61459848
N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(3-methylphenyl)butan-2-amine
CID 106042005
4-(3-methylphenyl)-N-[(4-methylphenyl)methyl]butan-2-amine
CID 63420838

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine?
The IUPAC name of N-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine (CID 114247868) is N-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine.
What is the SMILES notation for N-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine?
The canonical SMILES for N-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine is CCSCCCNC(C)CCc1cccc(C)c1.
What is the InChIKey of N-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine?
The InChIKey is GAUKWIQSTCBSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-4-18-12-6-11-17-15(3)9-10-16-8-5-7-14(2)13-16/h5,7-8,13,15,17H,4,6,9-12H2,1-3H3.
What are the key properties of N-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine?
N-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine has a molecular weight of 265.47 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine is sourced from PubChem (CID 114247868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).