4-chloro-3-N-(3-methylquinolin-2-yl)benzene-1,3-diamine

C16H14ClN3 — CID 63229476

IUPAC4-chloro-3-N-(3-methylquinolin-2-yl)benzene-1,3-diamine
SMILESCc1cc2ccccc2nc1Nc1cc(N)ccc1Cl
InChIInChI=1S/C16H14ClN3/c1-10-8-11-4-2-3-5-14(11)19-16(10)20-15-9-12(18)6-7-13(15)17/h2-9H,18H2,1H3,(H,19,20)
InChIKeyYXRXEDDLWIUNSN-UHFFFAOYSA-N
MW283.76 g/mol
LogP4.52
Rot. Bonds2

About 4-chloro-3-N-(3-methylquinolin-2-yl)benzene-1,3-diamine

4-chloro-3-N-(3-methylquinolin-2-yl)benzene-1,3-diamine (PubChem CID 63229476) has the molecular formula C16H14ClN3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-chloro-3-N-(3-methylquinolin-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-3-N-(3-methylquinolin-2-yl)benzene-1,3-diamine
PubChem CID63229476
Molecular FormulaC16H14ClN3
Molecular Weight283.76 g/mol
Exact Mass283.09
IUPAC Name4-chloro-3-N-(3-methylquinolin-2-yl)benzene-1,3-diamine
SMILESCc1cc2ccccc2nc1Nc1cc(N)ccc1Cl
InChIInChI=1S/C16H14ClN3/c1-10-8-11-4-2-3-5-14(11)19-16(10)20-15-9-12(18)6-7-13(15)17/h2-9H,18H2,1H3,(H,19,20)
InChIKeyYXRXEDDLWIUNSN-UHFFFAOYSA-N
XLogP4.52
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-methyl-4-N-(3-methylquinolin-2-yl)benzene-1,4-diamine
CID 154949074
4-chloro-3-N-(2,6-dimethyl-4-pyridinyl)benzene-1,3-diamine
CID 114272209
4-chloro-3-N-quinolin-4-ylbenzene-1,3-diamine
CID 61340093
4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine
CID 61013625
3,4-dichloroaniline;1,2-xylene
CID 174872012
(3-methylquinolin-2-yl)urea
CID 141055729
4-chloro-3-N-pyridin-2-ylbenzene-1,3-diamine
CID 61013980
N-(5-amino-2-chlorophenyl)-2-methylbenzamide
CID 28866784
1-(5-amino-2-chloroanilino)isoquinolin-7-ol
CID 106540390
acridine;2-methylaniline
CID 174440557
4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine
CID 63276877
N-[4-[difluoro(phosphanyl)methoxy]phenyl]-3-methylquinolin-2-amine
CID 170021553

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-N-(3-methylquinolin-2-yl)benzene-1,3-diamine?
The IUPAC name of 4-chloro-3-N-(3-methylquinolin-2-yl)benzene-1,3-diamine (CID 63229476) is 4-chloro-3-N-(3-methylquinolin-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-3-N-(3-methylquinolin-2-yl)benzene-1,3-diamine?
The canonical SMILES for 4-chloro-3-N-(3-methylquinolin-2-yl)benzene-1,3-diamine is Cc1cc2ccccc2nc1Nc1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-N-(3-methylquinolin-2-yl)benzene-1,3-diamine?
The InChIKey is YXRXEDDLWIUNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3/c1-10-8-11-4-2-3-5-14(11)19-16(10)20-15-9-12(18)6-7-13(15)17/h2-9H,18H2,1H3,(H,19,20).
What are the key properties of 4-chloro-3-N-(3-methylquinolin-2-yl)benzene-1,3-diamine?
4-chloro-3-N-(3-methylquinolin-2-yl)benzene-1,3-diamine has a molecular weight of 283.76 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-N-(3-methylquinolin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 63229476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).