N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylaniline

C13H21NOS — CID 63856350

IUPACN-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylaniline
SMILESCOCCCSCCNc1cccc(C)c1
InChIInChI=1S/C13H21NOS/c1-12-5-3-6-13(11-12)14-7-10-16-9-4-8-15-2/h3,5-6,11,14H,4,7-10H2,1-2H3
InChIKeyLVHVHKDUYPNRCM-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.18
Rot. Bonds8

About N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylaniline

N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylaniline (PubChem CID 63856350) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylaniline.

Molecular Properties

Compound NameN-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylaniline
PubChem CID63856350
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC NameN-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylaniline
SMILESCOCCCSCCNc1cccc(C)c1
InChIInChI=1S/C13H21NOS/c1-12-5-3-6-13(11-12)14-7-10-16-9-4-8-15-2/h3,5-6,11,14H,4,7-10H2,1-2H3
InChIKeyLVHVHKDUYPNRCM-UHFFFAOYSA-N
XLogP3.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.18
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-methoxypropylsulfanyl)ethyl]-3-methylaniline 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-fluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]aniline
CID 63856173
N'-(2-methoxyethyl)-N'-(3-methoxypropyl)-N-(3-methylphenyl)ethane-1,2-diamine
CID 62555115
N-[2-(4-methoxyphenyl)sulfanylethyl]-3-methylaniline
CID 55092023
3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087126
N-(2-methoxyethyl)-3-(3-methylanilino)propanamide
CID 109015044
N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine
CID 56650104
3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
CID 63517278
N-[2-(2-ethoxyethoxy)ethyl]-3-methylaniline
CID 23009144
3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 62566662
N-(3,4-dimethylphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
CID 54806214
2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine
CID 62766081
N-(1,3-dimethoxypropan-2-yl)-3-methylaniline
CID 13275408

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylaniline?
The IUPAC name of N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylaniline (CID 63856350) is N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylaniline.
What is the SMILES notation for N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylaniline?
The canonical SMILES for N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylaniline is COCCCSCCNc1cccc(C)c1.
What is the InChIKey of N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylaniline?
The InChIKey is LVHVHKDUYPNRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-12-5-3-6-13(11-12)14-7-10-16-9-4-8-15-2/h3,5-6,11,14H,4,7-10H2,1-2H3.
What are the key properties of N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylaniline?
N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylaniline has a molecular weight of 239.38 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylaniline is sourced from PubChem (CID 63856350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).