N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine

C15H24ClNOS — CID 103702143

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
SMILESCCC(CC)(CNCc1ccc(OC)c(Cl)c1)SC
InChIInChI=1S/C15H24ClNOS/c1-5-15(6-2,19-4)11-17-10-12-7-8-14(18-3)13(16)9-12/h7-9,17H,5-6,10-11H2,1-4H3
InChIKeyDCWHNQYZJXMEBY-UHFFFAOYSA-N
MW301.88 g/mol
LogP4.36
Rot. Bonds8

About N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine

N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine (PubChem CID 103702143) has the molecular formula C15H24ClNOS and a molecular weight of 301.88 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
PubChem CID103702143
Molecular FormulaC15H24ClNOS
Molecular Weight301.88 g/mol
Exact Mass301.13
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
SMILESCCC(CC)(CNCc1ccc(OC)c(Cl)c1)SC
InChIInChI=1S/C15H24ClNOS/c1-5-15(6-2,19-4)11-17-10-12-7-8-14(18-3)13(16)9-12/h7-9,17H,5-6,10-11H2,1-4H3
InChIKeyDCWHNQYZJXMEBY-UHFFFAOYSA-N
XLogP4.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.88
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-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-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 103702096
N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114941226
2-ethyl-N-[(3-methoxyphenyl)methyl]-2-methylsulfanylbutan-1-amine
CID 103702080
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 104625168
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol
CID 65021347
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol
CID 113248212
ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate
CID 65021849
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine (CID 103702143) is N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine is CCC(CC)(CNCc1ccc(OC)c(Cl)c1)SC.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
The InChIKey is DCWHNQYZJXMEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNOS/c1-5-15(6-2,19-4)11-17-10-12-7-8-14(18-3)13(16)9-12/h7-9,17H,5-6,10-11H2,1-4H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine has a molecular weight of 301.88 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine is sourced from PubChem (CID 103702143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).