N-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine

C17H22ClNOS — CID 102764059

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

About N-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine

N-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine (PubChem CID 102764059) has the molecular formula C17H22ClNOS and a molecular weight of 323.89 g/mol. Its IUPAC name is N-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine
PubChem CID102764059
Molecular FormulaC17H22ClNOS
Molecular Weight323.89 g/mol
Exact Mass323.11
IUPAC NameN-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(OC)c1)c1cc(C)c(Cl)s1
InChIInChI=1S/C17H22ClNOS/c1-5-8-19-16(15-9-12(3)17(18)21-15)13-7-6-11(2)14(10-13)20-4/h6-7,9-10,16,19H,5,8H2,1-4H3
InChIKeyOKTLOSKPCYCBTQ-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

Analyze N-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 65237089
N-[(5-chloro-4-methylthiophen-2-yl)-(3-methylphenyl)methyl]propan-1-amine
CID 102764197
N-[(5-chloro-4-methylthiophen-2-yl)-(2-fluoro-6-methoxyphenyl)methyl]propan-1-amine
CID 102764094
N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 65237606
N-[(3-methoxy-4-methylphenyl)-thiophen-3-ylmethyl]propan-1-amine
CID 104988346
N-[(5-chloro-4-methylthiophen-2-yl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine
CID 102764063
N-[(5-bromo-4-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 79976687
N-[(3-methoxy-4-methylphenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 115794735
1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-methoxy-4-methylphenyl)-N-methylmethanamine
CID 102828202
N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 79982180
N-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 102764221
N-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine
CID 79697203

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine (CID 102764059) is N-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(C)c(OC)c1)c1cc(C)c(Cl)s1.
What is the InChIKey of N-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine?
The InChIKey is OKTLOSKPCYCBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNOS/c1-5-8-19-16(15-9-12(3)17(18)21-15)13-7-6-11(2)14(10-13)20-4/h6-7,9-10,16,19H,5,8H2,1-4H3.
What are the key properties of N-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine?
N-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)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-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 102764059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).