4-(2-chloro-3-methylquinolin-6-yl)-2-methylbutan-1-amine

C15H19ClN2 — CID 116997855

IUPAC4-(2-chloro-3-methylquinolin-6-yl)-2-methylbutan-1-amine
SMILESCc1cc2cc(CCC(C)CN)ccc2nc1Cl
InChIInChI=1S/C15H19ClN2/c1-10(9-17)3-4-12-5-6-14-13(8-12)7-11(2)15(16)18-14/h5-8,10H,3-4,9,17H2,1-2H3
InChIKeyVHOUEDOKFCDHQV-UHFFFAOYSA-N
MW262.78 g/mol
LogP3.72
Rot. Bonds4

About 4-(2-chloro-3-methylquinolin-6-yl)-2-methylbutan-1-amine

4-(2-chloro-3-methylquinolin-6-yl)-2-methylbutan-1-amine (PubChem CID 116997855) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 4-(2-chloro-3-methylquinolin-6-yl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name4-(2-chloro-3-methylquinolin-6-yl)-2-methylbutan-1-amine
PubChem CID116997855
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC Name4-(2-chloro-3-methylquinolin-6-yl)-2-methylbutan-1-amine
SMILESCc1cc2cc(CCC(C)CN)ccc2nc1Cl
InChIInChI=1S/C15H19ClN2/c1-10(9-17)3-4-12-5-6-14-13(8-12)7-11(2)15(16)18-14/h5-8,10H,3-4,9,17H2,1-2H3
InChIKeyVHOUEDOKFCDHQV-UHFFFAOYSA-N
XLogP3.72
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-methylquinolin-6-yl)-2-methylbutan-1-amine?
The IUPAC name of 4-(2-chloro-3-methylquinolin-6-yl)-2-methylbutan-1-amine (CID 116997855) is 4-(2-chloro-3-methylquinolin-6-yl)-2-methylbutan-1-amine.
What is the SMILES notation for 4-(2-chloro-3-methylquinolin-6-yl)-2-methylbutan-1-amine?
The canonical SMILES for 4-(2-chloro-3-methylquinolin-6-yl)-2-methylbutan-1-amine is Cc1cc2cc(CCC(C)CN)ccc2nc1Cl.
What is the InChIKey of 4-(2-chloro-3-methylquinolin-6-yl)-2-methylbutan-1-amine?
The InChIKey is VHOUEDOKFCDHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2/c1-10(9-17)3-4-12-5-6-14-13(8-12)7-11(2)15(16)18-14/h5-8,10H,3-4,9,17H2,1-2H3.
What are the key properties of 4-(2-chloro-3-methylquinolin-6-yl)-2-methylbutan-1-amine?
4-(2-chloro-3-methylquinolin-6-yl)-2-methylbutan-1-amine has a molecular weight of 262.78 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-methylquinolin-6-yl)-2-methylbutan-1-amine is sourced from PubChem (CID 116997855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).