2-chloro-4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine

C16H19ClN2O — CID 115554670

IUPAC2-chloro-4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine
SMILESCOc1ccc(CN(C)c2cc(Cl)c(N)cc2C)cc1
InChIInChI=1S/C16H19ClN2O/c1-11-8-15(18)14(17)9-16(11)19(2)10-12-4-6-13(20-3)7-5-12/h4-9H,10,18H2,1-3H3
InChIKeyPYKNCYLYLJXGAB-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.88
Rot. Bonds4

About 2-chloro-4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine

2-chloro-4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine (PubChem CID 115554670) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 2-chloro-4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine
PubChem CID115554670
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name2-chloro-4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine
SMILESCOc1ccc(CN(C)c2cc(Cl)c(N)cc2C)cc1
InChIInChI=1S/C16H19ClN2O/c1-11-8-15(18)14(17)9-16(11)19(2)10-12-4-6-13(20-3)7-5-12/h4-9H,10,18H2,1-3H3
InChIKeyPYKNCYLYLJXGAB-UHFFFAOYSA-N
XLogP3.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-N-[(4-fluorophenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine
CID 115554599
2,6-dichloro-1-N-[(4-methoxyphenyl)methyl]-1-N-methylbenzene-1,4-diamine
CID 106890065
4-bromo-N-[(4-methoxyphenyl)methyl]-N,2-dimethylaniline
CID 22042659
3,5-dichloro-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine
CID 102756549
2-N-[(4-methoxyphenyl)methyl]-2-N,3-dimethylbenzene-1,2-diamine
CID 115550202
5-[(4-methoxy-N-methylanilino)methyl]-2-methylaniline
CID 62003414
N-[(4-aminophenyl)methyl]-4-chloro-2-methoxy-N,5-dimethylaniline
CID 39396844
2-N-[(4-methoxyphenyl)methyl]-2-N,5-dimethylpyridine-2,3-diamine
CID 66277992
N-[(4-aminophenyl)methyl]-2,4-dimethoxy-N-methylaniline
CID 39371673
4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 63092139
5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde
CID 114844036
2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 107081024

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine (CID 115554670) is 2-chloro-4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine is COc1ccc(CN(C)c2cc(Cl)c(N)cc2C)cc1.
What is the InChIKey of 2-chloro-4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine?
The InChIKey is PYKNCYLYLJXGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-11-8-15(18)14(17)9-16(11)19(2)10-12-4-6-13(20-3)7-5-12/h4-9H,10,18H2,1-3H3.
What are the key properties of 2-chloro-4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine?
2-chloro-4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine has a molecular weight of 290.79 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 115554670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).