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

C18H22ClNO2 — CID 78805239

IUPACN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine
SMILESCOc1cc(CNC(C)c2ccccc2C)cc(Cl)c1OC
InChIInChI=1S/C18H22ClNO2/c1-12-7-5-6-8-15(12)13(2)20-11-14-9-16(19)18(22-4)17(10-14)21-3/h5-10,13,20H,11H2,1-4H3
InChIKeyNZQGWRMGFFAEPT-UHFFFAOYSA-N
MW319.83 g/mol
LogP4.52
Rot. Bonds6

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

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine (PubChem CID 78805239) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine
PubChem CID78805239
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine
SMILESCOc1cc(CNC(C)c2ccccc2C)cc(Cl)c1OC
InChIInChI=1S/C18H22ClNO2/c1-12-7-5-6-8-15(12)13(2)20-11-14-9-16(19)18(22-4)17(10-14)21-3/h5-10,13,20H,11H2,1-4H3
InChIKeyNZQGWRMGFFAEPT-UHFFFAOYSA-N
XLogP4.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 106816985
2-methoxy-4-[[1-(2-methylphenyl)ethylamino]methyl]phenol
CID 43181528
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 61473429
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211280
(1R)-1-(2-bromophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 30615952
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
CID 43432626
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 65022718
(1S)-1-(2-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
CID 81376878
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17292333
N-[(3-chloro-4-methoxyphenyl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride
CID 18357734
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211263
(1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104928541

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine?
The IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine (CID 78805239) is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine.
What is the SMILES notation for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine?
The canonical SMILES for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine is COc1cc(CNC(C)c2ccccc2C)cc(Cl)c1OC.
What is the InChIKey of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine?
The InChIKey is NZQGWRMGFFAEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO2/c1-12-7-5-6-8-15(12)13(2)20-11-14-9-16(19)18(22-4)17(10-14)21-3/h5-10,13,20H,11H2,1-4H3.
What are the key properties of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine?
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine has a molecular weight of 319.83 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine is sourced from PubChem (CID 78805239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).