6-chloro-1-N-(2-methylphenyl)naphthalene-1,4-diamine

C17H15ClN2 — CID 86577123

IUPAC6-chloro-1-N-(2-methylphenyl)naphthalene-1,4-diamine
SMILESCc1ccccc1Nc1ccc(N)c2cc(Cl)ccc12
InChIInChI=1S/C17H15ClN2/c1-11-4-2-3-5-16(11)20-17-9-8-15(19)14-10-12(18)6-7-13(14)17/h2-10,20H,19H2,1H3
InChIKeyXGRBTWPSWIZWHU-UHFFFAOYSA-N
MW282.77 g/mol
LogP5.13
Rot. Bonds2

About 6-chloro-1-N-(2-methylphenyl)naphthalene-1,4-diamine

6-chloro-1-N-(2-methylphenyl)naphthalene-1,4-diamine (PubChem CID 86577123) has the molecular formula C17H15ClN2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 6-chloro-1-N-(2-methylphenyl)naphthalene-1,4-diamine.

Molecular Properties

Compound Name6-chloro-1-N-(2-methylphenyl)naphthalene-1,4-diamine
PubChem CID86577123
Molecular FormulaC17H15ClN2
Molecular Weight282.77 g/mol
Exact Mass282.09
IUPAC Name6-chloro-1-N-(2-methylphenyl)naphthalene-1,4-diamine
SMILESCc1ccccc1Nc1ccc(N)c2cc(Cl)ccc12
InChIInChI=1S/C17H15ClN2/c1-11-4-2-3-5-16(11)20-17-9-8-15(19)14-10-12(18)6-7-13(14)17/h2-10,20H,19H2,1H3
InChIKeyXGRBTWPSWIZWHU-UHFFFAOYSA-N
XLogP5.13
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.77
LogP ≤ 55.13
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-3-N-(2-methylphenyl)benzene-1,3-diamine
CID 154647622
4-chloro-2-N-(2,3-dimethylphenyl)benzene-1,2-diamine
CID 113315599
6-chloronaphthalene-1,4-diamine
CID 21424529
4-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067539
4-chloro-2-N-(2,4-dimethylphenyl)benzene-1,2-diamine
CID 115468556
5-chloro-N-(2-methylphenyl)-2-nitrosoaniline
CID 139217311
1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine
CID 54794972
4-chloro-1-N-(2,5-dimethylphenyl)benzene-1,2-diamine
CID 29067167
1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
CID 29066657
4-chloro-2-N-phenylbenzene-1,2-diamine
CID 526554
N-(4-chloro-2-methylphenyl)-2,6-dimethylaniline
CID 57056849
2-chloro-4-N-(5-chloro-2-methylphenyl)-5-methylbenzene-1,4-diamine
CID 115554524

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-N-(2-methylphenyl)naphthalene-1,4-diamine?
The IUPAC name of 6-chloro-1-N-(2-methylphenyl)naphthalene-1,4-diamine (CID 86577123) is 6-chloro-1-N-(2-methylphenyl)naphthalene-1,4-diamine.
What is the SMILES notation for 6-chloro-1-N-(2-methylphenyl)naphthalene-1,4-diamine?
The canonical SMILES for 6-chloro-1-N-(2-methylphenyl)naphthalene-1,4-diamine is Cc1ccccc1Nc1ccc(N)c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-1-N-(2-methylphenyl)naphthalene-1,4-diamine?
The InChIKey is XGRBTWPSWIZWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2/c1-11-4-2-3-5-16(11)20-17-9-8-15(19)14-10-12(18)6-7-13(14)17/h2-10,20H,19H2,1H3.
What are the key properties of 6-chloro-1-N-(2-methylphenyl)naphthalene-1,4-diamine?
6-chloro-1-N-(2-methylphenyl)naphthalene-1,4-diamine has a molecular weight of 282.77 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-N-(2-methylphenyl)naphthalene-1,4-diamine is sourced from PubChem (CID 86577123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).