N-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine

C17H22ClNOS — CID 65237089

IUPACN-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(Cl)c1)c1cc(C)c(C)s1
InChIInChI=1S/C17H22ClNOS/c1-5-8-19-17(16-9-11(2)12(3)21-16)13-6-7-15(20-4)14(18)10-13/h6-7,9-10,17,19H,5,8H2,1-4H3
InChIKeyMSLWULUNKILODH-UHFFFAOYSA-N
MW323.89 g/mol
LogP5.12
Rot. Bonds6

About N-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine

N-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 65237089) has the molecular formula C17H22ClNOS and a molecular weight of 323.89 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
PubChem CID65237089
Molecular FormulaC17H22ClNOS
Molecular Weight323.89 g/mol
Exact Mass323.11
IUPAC NameN-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(Cl)c1)c1cc(C)c(C)s1
InChIInChI=1S/C17H22ClNOS/c1-5-8-19-17(16-9-11(2)12(3)21-16)13-6-7-15(20-4)14(18)10-13/h6-7,9-10,17,19H,5,8H2,1-4H3
InChIKeyMSLWULUNKILODH-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-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 65237606
N-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine
CID 102764059
N-[(3-chloro-4-methoxyphenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine
CID 81121964
N-[(4,5-dimethylthiophen-2-yl)-(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 65237138
N-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 115811211
N-[(3-chloro-4-methoxyphenyl)-thiophen-3-ylmethyl]propan-1-amine
CID 43494415
N-[(4,5-dimethylthiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 79746806
N-[(5-bromo-4-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 79976687
N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 79982180
N-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 115800915
N-[(3-bromophenyl)-(3-chloro-4-methoxyphenyl)methyl]propan-1-amine
CID 43494447
1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine
CID 65021451

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine (CID 65237089) is N-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(OC)c(Cl)c1)c1cc(C)c(C)s1.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is MSLWULUNKILODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNOS/c1-5-8-19-17(16-9-11(2)12(3)21-16)13-6-7-15(20-4)14(18)10-13/h6-7,9-10,17,19H,5,8H2,1-4H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
N-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)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-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 65237089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).