N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4-pyridin-4-ylphenyl)ethanamine

C21H21ClN2O — CID 167845992

IUPACN-[(2-chloro-6-methoxyphenyl)methyl]-1-(4-pyridin-4-ylphenyl)ethanamine
SMILESCOc1cccc(Cl)c1CNC(C)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C21H21ClN2O/c1-15(24-14-19-20(22)4-3-5-21(19)25-2)16-6-8-17(9-7-16)18-10-12-23-13-11-18/h3-13,15,24H,14H2,1-2H3
InChIKeySPLYLCRXNRNQHN-UHFFFAOYSA-N
MW352.87 g/mol
LogP5.26
Rot. Bonds6

About N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4-pyridin-4-ylphenyl)ethanamine

N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4-pyridin-4-ylphenyl)ethanamine (PubChem CID 167845992) has the molecular formula C21H21ClN2O and a molecular weight of 352.87 g/mol. Its IUPAC name is N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4-pyridin-4-ylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methoxyphenyl)methyl]-1-(4-pyridin-4-ylphenyl)ethanamine
PubChem CID167845992
Molecular FormulaC21H21ClN2O
Molecular Weight352.87 g/mol
Exact Mass352.13
IUPAC NameN-[(2-chloro-6-methoxyphenyl)methyl]-1-(4-pyridin-4-ylphenyl)ethanamine
SMILESCOc1cccc(Cl)c1CNC(C)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C21H21ClN2O/c1-15(24-14-19-20(22)4-3-5-21(19)25-2)16-6-8-17(9-7-16)18-10-12-23-13-11-18/h3-13,15,24H,14H2,1-2H3
InChIKeySPLYLCRXNRNQHN-UHFFFAOYSA-N
XLogP5.26
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.87
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[(2-chloro-6-methoxyphenyl)methylamino]ethyl]phenol
CID 103292031
N-[(2,6-dichlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 66241780
(1R)-1-(3-bromophenyl)-N-[(2-chloro-6-methoxyphenyl)methyl]ethanamine
CID 104816085
N-[(2-chloro-6-methoxyphenyl)methyl]-1-(1H-pyrazol-5-yl)ethanamine
CID 103291840
N-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104827613
N-[(2-chloro-6-methoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 104815643
(1S)-N-[(2,6-dichlorophenyl)methyl]-1-phenylethanamine
CID 961193
N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-1-phenylpropan-1-amine
CID 104815787
(1S)-1-(4-bromophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 81355291
(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81405869
N-[(2-chloro-6-methoxyphenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 104815886
(3R)-3-[(2-chloro-6-methoxyphenyl)methylamino]butan-1-ol
CID 103854792

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4-pyridin-4-ylphenyl)ethanamine?
The IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4-pyridin-4-ylphenyl)ethanamine (CID 167845992) is N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4-pyridin-4-ylphenyl)ethanamine.
What is the SMILES notation for N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4-pyridin-4-ylphenyl)ethanamine?
The canonical SMILES for N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4-pyridin-4-ylphenyl)ethanamine is COc1cccc(Cl)c1CNC(C)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4-pyridin-4-ylphenyl)ethanamine?
The InChIKey is SPLYLCRXNRNQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O/c1-15(24-14-19-20(22)4-3-5-21(19)25-2)16-6-8-17(9-7-16)18-10-12-23-13-11-18/h3-13,15,24H,14H2,1-2H3.
What are the key properties of N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4-pyridin-4-ylphenyl)ethanamine?
N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4-pyridin-4-ylphenyl)ethanamine has a molecular weight of 352.87 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4-pyridin-4-ylphenyl)ethanamine is sourced from PubChem (CID 167845992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).