N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine

C17H20ClNOS — CID 64633313

IUPACN-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)c(CSc2cccc(Cl)c2)c1
InChIInChI=1S/C17H20ClNOS/c1-3-19-11-13-7-8-17(20-2)14(9-13)12-21-16-6-4-5-15(18)10-16/h4-10,19H,3,11-12H2,1-2H3
InChIKeyQNZVYUBEYFVQIL-UHFFFAOYSA-N
MW321.87 g/mol
LogP4.75
Rot. Bonds7

About N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine

N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine (PubChem CID 64633313) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
PubChem CID64633313
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC NameN-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)c(CSc2cccc(Cl)c2)c1
InChIInChI=1S/C17H20ClNOS/c1-3-19-11-13-7-8-17(20-2)14(9-13)12-21-16-6-4-5-15(18)10-16/h4-10,19H,3,11-12H2,1-2H3
InChIKeyQNZVYUBEYFVQIL-UHFFFAOYSA-N
XLogP4.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.87
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

Analyze N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine 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-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64621443
methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate
CID 64613327
N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66348431
1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine
CID 64620569
N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine
CID 64610295
[5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid
CID 62647041
N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81159251
N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 102861659
4-chloro-2-[[4-(chloromethyl)phenyl]sulfanylmethyl]-1-methoxybenzene
CID 113373738
5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65342026
4-[(5-chloro-2-methoxyphenyl)methylsulfanyl]phenol
CID 60864407
N-[[3-chloro-4-(3-chlorophenoxy)phenyl]methyl]ethanamine
CID 81154643

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine (CID 64633313) is N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine is CCNCc1ccc(OC)c(CSc2cccc(Cl)c2)c1.
What is the InChIKey of N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine?
The InChIKey is QNZVYUBEYFVQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNOS/c1-3-19-11-13-7-8-17(20-2)14(9-13)12-21-16-6-4-5-15(18)10-16/h4-10,19H,3,11-12H2,1-2H3.
What are the key properties of N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine?
N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine has a molecular weight of 321.87 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 64633313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).