N-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine

C15H25NOS — CID 62582786

IUPACN-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine
SMILESCOc1cccc(SC(C)CNCCC(C)C)c1
InChIInChI=1S/C15H25NOS/c1-12(2)8-9-16-11-13(3)18-15-7-5-6-14(10-15)17-4/h5-7,10,12-13,16H,8-9,11H2,1-4H3
InChIKeyMLNNWILGFURBIB-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.81
Rot. Bonds8

About N-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine

N-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine (PubChem CID 62582786) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine
PubChem CID62582786
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC NameN-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine
SMILESCOc1cccc(SC(C)CNCCC(C)C)c1
InChIInChI=1S/C15H25NOS/c1-12(2)8-9-16-11-13(3)18-15-7-5-6-14(10-15)17-4/h5-7,10,12-13,16H,8-9,11H2,1-4H3
InChIKeyMLNNWILGFURBIB-UHFFFAOYSA-N
XLogP3.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-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

N-[2-(3-methoxyphenyl)sulfanylpropyl]acetamide
CID 46935149
2-(3-methoxyphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propan-1-amine
CID 62582422
N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine
CID 62583354
1-(3-methoxyphenyl)sulfanylethanol
CID 53443542
3-(3-methoxyphenyl)sulfanyl-N-methylbutan-2-amine
CID 64621459
N-[1-(3-methoxyphenyl)ethyl]-3-methylbutan-1-amine
CID 43193047
2-(3-methoxyphenyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine
CID 107852103
(2R)-2-(3-methoxyphenyl)sulfanyl-N-propylpropanamide
CID 94809014
1-(3-methoxyphenyl)-2-(4-methylpentylamino)ethanol
CID 78966982
3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine
CID 62578838
3-(3-methoxyphenyl)sulfanylpentan-1-amine
CID 43530332
2-(3-methoxyphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66002281

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine?
The IUPAC name of N-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine (CID 62582786) is N-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine is COc1cccc(SC(C)CNCCC(C)C)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine?
The InChIKey is MLNNWILGFURBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-12(2)8-9-16-11-13(3)18-15-7-5-6-14(10-15)17-4/h5-7,10,12-13,16H,8-9,11H2,1-4H3.
What are the key properties of N-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine?
N-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine has a molecular weight of 267.44 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine is sourced from PubChem (CID 62582786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).