N-[(2-chloro-4-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine

C16H20ClNS — CID 106862491

IUPACN-[(2-chloro-4-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
SMILESCc1ccc(CNC(C)c2cc(C)sc2C)c(Cl)c1
InChIInChI=1S/C16H20ClNS/c1-10-5-6-14(16(17)7-10)9-18-12(3)15-8-11(2)19-13(15)4/h5-8,12,18H,9H2,1-4H3
InChIKeyOSYYQZVWWXMKEN-UHFFFAOYSA-N
MW293.86 g/mol
LogP5.18
Rot. Bonds4

About N-[(2-chloro-4-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine

N-[(2-chloro-4-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine (PubChem CID 106862491) has the molecular formula C16H20ClNS and a molecular weight of 293.86 g/mol. Its IUPAC name is N-[(2-chloro-4-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
PubChem CID106862491
Molecular FormulaC16H20ClNS
Molecular Weight293.86 g/mol
Exact Mass293.10
IUPAC NameN-[(2-chloro-4-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
SMILESCc1ccc(CNC(C)c2cc(C)sc2C)c(Cl)c1
InChIInChI=1S/C16H20ClNS/c1-10-5-6-14(16(17)7-10)9-18-12(3)15-8-11(2)19-13(15)4/h5-8,12,18H,9H2,1-4H3
InChIKeyOSYYQZVWWXMKEN-UHFFFAOYSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.86
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol
CID 63324725
N-[(2,6-dichlorophenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 43432404
N-[(2-chloro-4-methylphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 106862514
N-[(3,5-dichlorophenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 60790289
2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]aniline
CID 66418816
1-(2,5-dimethylthiophen-3-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 86931333
(1R)-N-[(2-chloro-4-methylphenyl)methyl]-1-pyridin-4-ylethanamine
CID 106862995
N-[(2-chloro-4-methylphenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 106862511
1-(2,5-dimethylthiophen-3-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43737489
N-[(2,6-difluorophenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 43737410
2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol
CID 43737388
N-[[2-(difluoromethoxy)phenyl]methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 43098513

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine?
The IUPAC name of N-[(2-chloro-4-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine (CID 106862491) is N-[(2-chloro-4-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-4-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-4-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine is Cc1ccc(CNC(C)c2cc(C)sc2C)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine?
The InChIKey is OSYYQZVWWXMKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNS/c1-10-5-6-14(16(17)7-10)9-18-12(3)15-8-11(2)19-13(15)4/h5-8,12,18H,9H2,1-4H3.
What are the key properties of N-[(2-chloro-4-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine?
N-[(2-chloro-4-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine has a molecular weight of 293.86 g/mol, XLogP of 5.18, 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-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine is sourced from PubChem (CID 106862491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).