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

C13H12Cl2N2 — CID 113458621

IUPAC3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine
SMILESNc1c(Cl)cccc1NCc1cccc(Cl)c1
InChIInChI=1S/C13H12Cl2N2/c14-10-4-1-3-9(7-10)8-17-12-6-2-5-11(15)13(12)16/h1-7,17H,8,16H2
InChIKeyRJDFEDRMEKPEIV-UHFFFAOYSA-N
MW267.16 g/mol
LogP4.19
Rot. Bonds3

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

3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine (PubChem CID 113458621) has the molecular formula C13H12Cl2N2 and a molecular weight of 267.16 g/mol. Its IUPAC name is 3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine
PubChem CID113458621
Molecular FormulaC13H12Cl2N2
Molecular Weight267.16 g/mol
Exact Mass266.04
IUPAC Name3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine
SMILESNc1c(Cl)cccc1NCc1cccc(Cl)c1
InChIInChI=1S/C13H12Cl2N2/c14-10-4-1-3-9(7-10)8-17-12-6-2-5-11(15)13(12)16/h1-7,17H,8,16H2
InChIKeyRJDFEDRMEKPEIV-UHFFFAOYSA-N
XLogP4.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 54.19
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

[3-[(2-amino-3-chloroanilino)methyl]phenyl]methanol
CID 107231829
3-[(2-amino-3-chloroanilino)methyl]benzonitrile
CID 113458616
3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 104834390
2-N-[(3-chlorophenyl)methyl]-4-fluorobenzene-1,2-diamine
CID 55086539
1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 62537577
2-chloro-N-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126184186
3-amino-4-[(3-chlorophenyl)methylamino]benzenesulfonamide
CID 62538734
1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine
CID 104834597
6-chloro-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674541
3-chloro-1-N-(2,2-dimethylpropyl)benzene-1,2-diamine
CID 104834204
5-amino-3-chloro-2-[(3-chlorophenyl)methylamino]benzamide
CID 107195667
2,6-dichloro-N-[(3-chlorophenyl)methyl]-4-fluoroaniline
CID 83077123

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine (CID 113458621) is 3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine is Nc1c(Cl)cccc1NCc1cccc(Cl)c1.
What is the InChIKey of 3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine?
The InChIKey is RJDFEDRMEKPEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2/c14-10-4-1-3-9(7-10)8-17-12-6-2-5-11(15)13(12)16/h1-7,17H,8,16H2.
What are the key properties of 3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine?
3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine has a molecular weight of 267.16 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 113458621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).