2-N-(5-chloroquinolin-8-yl)-4-methoxybenzene-1,2-diamine

C16H14ClN3O — CID 116783039

IUPAC2-N-(5-chloroquinolin-8-yl)-4-methoxybenzene-1,2-diamine
SMILESCOc1ccc(N)c(Nc2ccc(Cl)c3cccnc23)c1
InChIInChI=1S/C16H14ClN3O/c1-21-10-4-6-13(18)15(9-10)20-14-7-5-12(17)11-3-2-8-19-16(11)14/h2-9,20H,18H2,1H3
InChIKeyQDHVVXRPQIJSED-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.22
Rot. Bonds3

About 2-N-(5-chloroquinolin-8-yl)-4-methoxybenzene-1,2-diamine

2-N-(5-chloroquinolin-8-yl)-4-methoxybenzene-1,2-diamine (PubChem CID 116783039) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-N-(5-chloroquinolin-8-yl)-4-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(5-chloroquinolin-8-yl)-4-methoxybenzene-1,2-diamine
PubChem CID116783039
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name2-N-(5-chloroquinolin-8-yl)-4-methoxybenzene-1,2-diamine
SMILESCOc1ccc(N)c(Nc2ccc(Cl)c3cccnc23)c1
InChIInChI=1S/C16H14ClN3O/c1-21-10-4-6-13(18)15(9-10)20-14-7-5-12(17)11-3-2-8-19-16(11)14/h2-9,20H,18H2,1H3
InChIKeyQDHVVXRPQIJSED-UHFFFAOYSA-N
XLogP4.22
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-chloro-5-methoxyphenyl)quinoline-4,8-diamine
CID 83065865
1-N-(5-chloroquinolin-8-yl)-4-fluorobenzene-1,2-diamine
CID 116782991
8-N-(5-chloro-2-methoxyphenyl)quinoline-5,8-diamine
CID 43450176
6-chloro-2-N-(5-chloroquinolin-8-yl)pyridine-2,3-diamine
CID 116783040
3-N-(5-chloroquinolin-8-yl)-5-methylbenzene-1,3-diamine
CID 116783012
2-N-(5-chloroquinolin-8-yl)-3,4-difluorobenzene-1,2-diamine
CID 116783002
8-N-(3-bromo-5-methoxyphenyl)quinoline-5,8-diamine
CID 82859548
8-N-(2-chloro-4-iodophenyl)quinoline-5,8-diamine
CID 107606169
8-N-(2-methoxy-5-methylphenyl)quinoline-5,8-diamine
CID 43450177
5-chloro-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)quinolin-8-amine
CID 116785194
4-N-(5-chloroquinolin-8-yl)pyrimidine-2,4,6-triamine
CID 116785810
6-chloro-4-N-(5-chloroquinolin-8-yl)pyrimidine-2,4-diamine
CID 116785193

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloroquinolin-8-yl)-4-methoxybenzene-1,2-diamine?
The IUPAC name of 2-N-(5-chloroquinolin-8-yl)-4-methoxybenzene-1,2-diamine (CID 116783039) is 2-N-(5-chloroquinolin-8-yl)-4-methoxybenzene-1,2-diamine.
What is the SMILES notation for 2-N-(5-chloroquinolin-8-yl)-4-methoxybenzene-1,2-diamine?
The canonical SMILES for 2-N-(5-chloroquinolin-8-yl)-4-methoxybenzene-1,2-diamine is COc1ccc(N)c(Nc2ccc(Cl)c3cccnc23)c1.
What is the InChIKey of 2-N-(5-chloroquinolin-8-yl)-4-methoxybenzene-1,2-diamine?
The InChIKey is QDHVVXRPQIJSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-21-10-4-6-13(18)15(9-10)20-14-7-5-12(17)11-3-2-8-19-16(11)14/h2-9,20H,18H2,1H3.
What are the key properties of 2-N-(5-chloroquinolin-8-yl)-4-methoxybenzene-1,2-diamine?
2-N-(5-chloroquinolin-8-yl)-4-methoxybenzene-1,2-diamine has a molecular weight of 299.76 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloroquinolin-8-yl)-4-methoxybenzene-1,2-diamine is sourced from PubChem (CID 116783039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).