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

C17H21ClN2 — CID 63447088

IUPAC4-chloro-2-N-[(2,5-dimethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCc1ccc(C)c(CNc2cc(Cl)ccc2N(C)C)c1
InChIInChI=1S/C17H21ClN2/c1-12-5-6-13(2)14(9-12)11-19-16-10-15(18)7-8-17(16)20(3)4/h5-10,19H,11H2,1-4H3
InChIKeyYMRCMZZUYLSOCK-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.63
Rot. Bonds4

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

4-chloro-2-N-[(2,5-dimethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine (PubChem CID 63447088) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 4-chloro-2-N-[(2,5-dimethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-[(2,5-dimethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
PubChem CID63447088
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name4-chloro-2-N-[(2,5-dimethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCc1ccc(C)c(CNc2cc(Cl)ccc2N(C)C)c1
InChIInChI=1S/C17H21ClN2/c1-12-5-6-13(2)14(9-12)11-19-16-10-15(18)7-8-17(16)20(3)4/h5-10,19H,11H2,1-4H3
InChIKeyYMRCMZZUYLSOCK-UHFFFAOYSA-N
XLogP4.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-N-[(2-ethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 63447215
4-chloro-1-N,1-N-dimethyl-2-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,2-diamine
CID 62472778
4-chloro-N-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 63419212
4-chloro-2-N-[(3,4-difluorophenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43231688
4-chloro-2-N-[1-(2,5-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43741051
2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
CID 112753884
6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63429722
4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 62344834
N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethylaniline
CID 114075335
5-bromo-2-chloro-N-[(2,5-dimethylphenyl)methyl]aniline
CID 63477043
4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile
CID 43231331
N-[(2,4-dichlorophenyl)methyl]-2,4-dimethylaniline
CID 13339997

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-[(2,5-dimethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-[(2,5-dimethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine (CID 63447088) is 4-chloro-2-N-[(2,5-dimethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-[(2,5-dimethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-[(2,5-dimethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine is Cc1ccc(C)c(CNc2cc(Cl)ccc2N(C)C)c1.
What is the InChIKey of 4-chloro-2-N-[(2,5-dimethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine?
The InChIKey is YMRCMZZUYLSOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-12-5-6-13(2)14(9-12)11-19-16-10-15(18)7-8-17(16)20(3)4/h5-10,19H,11H2,1-4H3.
What are the key properties of 4-chloro-2-N-[(2,5-dimethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine?
4-chloro-2-N-[(2,5-dimethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine has a molecular weight of 288.82 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-[(2,5-dimethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 63447088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).