2-chloro-4-N,5-dimethyl-4-N-(3-methylphenyl)benzene-1,4-diamine

C15H17ClN2 — CID 113334304

IUPAC2-chloro-4-N,5-dimethyl-4-N-(3-methylphenyl)benzene-1,4-diamine
SMILESCc1cccc(N(C)c2cc(Cl)c(N)cc2C)c1
InChIInChI=1S/C15H17ClN2/c1-10-5-4-6-12(7-10)18(3)15-9-13(16)14(17)8-11(15)2/h4-9H,17H2,1-3H3
InChIKeyMKTLYWRMLMGAAL-UHFFFAOYSA-N
MW260.77 g/mol
LogP4.31
Rot. Bonds2

About 2-chloro-4-N,5-dimethyl-4-N-(3-methylphenyl)benzene-1,4-diamine

2-chloro-4-N,5-dimethyl-4-N-(3-methylphenyl)benzene-1,4-diamine (PubChem CID 113334304) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 2-chloro-4-N,5-dimethyl-4-N-(3-methylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N,5-dimethyl-4-N-(3-methylphenyl)benzene-1,4-diamine
PubChem CID113334304
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name2-chloro-4-N,5-dimethyl-4-N-(3-methylphenyl)benzene-1,4-diamine
SMILESCc1cccc(N(C)c2cc(Cl)c(N)cc2C)c1
InChIInChI=1S/C15H17ClN2/c1-10-5-4-6-12(7-10)18(3)15-9-13(16)14(17)8-11(15)2/h4-9H,17H2,1-3H3
InChIKeyMKTLYWRMLMGAAL-UHFFFAOYSA-N
XLogP4.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Clomipramine
CID 2801
Clomipramine Hydrochloride
CID 68539
Norclomipramine
CID 622606
N-(5-Chloro-2-methylphenyl)piperazine
CID 693767
Didemethylclomipramine
CID 3085253
2-[4-(5-Chloro-2-methylphenyl)piperazin-1-yl]ethanamine
CID 3237236
N-Desmethyl Clomipramine Hydrochloride
CID 16219718
2-(5-Chloro-2-methylanilino)-2-phenylacetonitrile
CID 2732646
Clomipramine(1+)
CID 4336361
5H-Dibenz(b,f)azepine, 7-chloro-10-(2-(dimethylamino)ethyl)-5-methyl-
CID 207676
Clomipramine-D3
CID 45358947
Elanzepine
CID 208912

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N,5-dimethyl-4-N-(3-methylphenyl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N,5-dimethyl-4-N-(3-methylphenyl)benzene-1,4-diamine (CID 113334304) is 2-chloro-4-N,5-dimethyl-4-N-(3-methylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N,5-dimethyl-4-N-(3-methylphenyl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N,5-dimethyl-4-N-(3-methylphenyl)benzene-1,4-diamine is Cc1cccc(N(C)c2cc(Cl)c(N)cc2C)c1.
What is the InChIKey of 2-chloro-4-N,5-dimethyl-4-N-(3-methylphenyl)benzene-1,4-diamine?
The InChIKey is MKTLYWRMLMGAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2/c1-10-5-4-6-12(7-10)18(3)15-9-13(16)14(17)8-11(15)2/h4-9H,17H2,1-3H3.
What are the key properties of 2-chloro-4-N,5-dimethyl-4-N-(3-methylphenyl)benzene-1,4-diamine?
2-chloro-4-N,5-dimethyl-4-N-(3-methylphenyl)benzene-1,4-diamine has a molecular weight of 260.77 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N,5-dimethyl-4-N-(3-methylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 113334304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).