N-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine

C17H22ClNOS — CID 105032918

IUPACN-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(OC)cc1C)c1sccc1Cl
InChIInChI=1S/C17H22ClNOS/c1-5-7-19-16(17-14(18)6-8-21-17)13-9-12(3)15(20-4)10-11(13)2/h6,8-10,16,19H,5,7H2,1-4H3
InChIKeyCUXPJRIRWNOVHO-UHFFFAOYSA-N
MW323.89 g/mol
LogP5.12
Rot. Bonds6

About N-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine

N-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine (PubChem CID 105032918) has the molecular formula C17H22ClNOS and a molecular weight of 323.89 g/mol. Its IUPAC name is N-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine
PubChem CID105032918
Molecular FormulaC17H22ClNOS
Molecular Weight323.89 g/mol
Exact Mass323.11
IUPAC NameN-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(OC)cc1C)c1sccc1Cl
InChIInChI=1S/C17H22ClNOS/c1-5-7-19-16(17-14(18)6-8-21-17)13-9-12(3)15(20-4)10-11(13)2/h6,8-10,16,19H,5,7H2,1-4H3
InChIKeyCUXPJRIRWNOVHO-UHFFFAOYSA-N
XLogP5.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.89
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 80644169
N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
CID 80645045
N-[(4-methoxy-2,5-dimethylphenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 105032743
N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 80529576
N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 80529364
N-[(3-chlorothiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477482
N-[(2-methoxy-4-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 106792489
N-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 105018339
N-[(3-chlorothiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]propan-1-amine
CID 80528847
N-[(2-bromophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 80529530
N-[(3-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80529572
[(3-ethylthiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]hydrazine
CID 105332940

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine (CID 105032918) is N-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine is CCCNC(c1cc(C)c(OC)cc1C)c1sccc1Cl.
What is the InChIKey of N-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is CUXPJRIRWNOVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNOS/c1-5-7-19-16(17-14(18)6-8-21-17)13-9-12(3)15(20-4)10-11(13)2/h6,8-10,16,19H,5,7H2,1-4H3.
What are the key properties of N-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine?
N-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine has a molecular weight of 323.89 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 105032918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).