4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine

C14H15ClN2 — CID 113315630

IUPAC4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
SMILESCc1cccc(CNc2cc(Cl)ccc2N)c1
InChIInChI=1S/C14H15ClN2/c1-10-3-2-4-11(7-10)9-17-14-8-12(15)5-6-13(14)16/h2-8,17H,9,16H2,1H3
InChIKeyXKUHMDRWNMCKLL-UHFFFAOYSA-N
MW246.74 g/mol
LogP3.84
Rot. Bonds3

About 4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine

4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine (PubChem CID 113315630) has the molecular formula C14H15ClN2 and a molecular weight of 246.74 g/mol. Its IUPAC name is 4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
PubChem CID113315630
Molecular FormulaC14H15ClN2
Molecular Weight246.74 g/mol
Exact Mass246.09
IUPAC Name4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
SMILESCc1cccc(CNc2cc(Cl)ccc2N)c1
InChIInChI=1S/C14H15ClN2/c1-10-3-2-4-11(7-10)9-17-14-8-12(15)5-6-13(14)16/h2-8,17H,9,16H2,1H3
InChIKeyXKUHMDRWNMCKLL-UHFFFAOYSA-N
XLogP3.84
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methyl-N-[(3-methylphenyl)methyl]aniline
CID 28553559
4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
CID 66077217
N-[(3-aminophenyl)methyl]-5-chloro-2-methylaniline
CID 83960754
2-N-[(3-chlorophenyl)methyl]-4-fluorobenzene-1,2-diamine
CID 55086539
1-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 28664098
5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43231643
N-(2-amino-5-chlorophenyl)-3-(3-methylphenyl)propanamide
CID 62366718
4-chloro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 11254350
5-chloro-N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline
CID 51890254
2-fluoro-4-N-[(3-methylphenyl)methyl]benzene-1,4-diamine
CID 115123885
2-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-diamine
CID 115126354
4-chloro-2-N-[(5-methylfuran-2-yl)methyl]benzene-1,2-diamine
CID 115468900

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine (CID 113315630) is 4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine is Cc1cccc(CNc2cc(Cl)ccc2N)c1.
What is the InChIKey of 4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine?
The InChIKey is XKUHMDRWNMCKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2/c1-10-3-2-4-11(7-10)9-17-14-8-12(15)5-6-13(14)16/h2-8,17H,9,16H2,1H3.
What are the key properties of 4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine?
4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine has a molecular weight of 246.74 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 113315630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).