N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine

C17H22ClNS — CID 115484092

IUPACN-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(C)s1)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C17H22ClNS/c1-6-19-17(16-9-12(4)13(5)20-16)14-7-10(2)11(3)8-15(14)18/h7-9,17,19H,6H2,1-5H3
InChIKeyPXMFRCNPMWAPJQ-UHFFFAOYSA-N
MW307.89 g/mol
LogP5.33
Rot. Bonds4

About N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine

N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine (PubChem CID 115484092) has the molecular formula C17H22ClNS and a molecular weight of 307.89 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
PubChem CID115484092
Molecular FormulaC17H22ClNS
Molecular Weight307.89 g/mol
Exact Mass307.12
IUPAC NameN-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(C)s1)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C17H22ClNS/c1-6-19-17(16-9-12(4)13(5)20-16)14-7-10(2)11(3)8-15(14)18/h7-9,17,19H,6H2,1-5H3
InChIKeyPXMFRCNPMWAPJQ-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.89
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)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-[(4-chloro-2,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 65239292
N-[(2-chloro-4-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 81045516
N-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 115483998
N-[(2,5-dichlorothiophen-3-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 65237651
N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107476619
N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 81472935
N-[(2-chloro-4,5-dimethylphenyl)-(4-chlorophenyl)methyl]ethanamine
CID 115484011
N-[(2-chloro-4,5-dimethylphenyl)-phenylmethyl]ethanamine
CID 115484059
N-[(5-chloro-4-methylthiophen-2-yl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 102763885
N-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 115800915
N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 80533963
N-[(3,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 115851555

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine (CID 115484092) is N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine is CCNC(c1cc(C)c(C)s1)c1cc(C)c(C)cc1Cl.
What is the InChIKey of N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
The InChIKey is PXMFRCNPMWAPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNS/c1-6-19-17(16-9-12(4)13(5)20-16)14-7-10(2)11(3)8-15(14)18/h7-9,17,19H,6H2,1-5H3.
What are the key properties of N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine has a molecular weight of 307.89 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 115484092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).