N-[(2-chloro-8-methylquinolin-3-yl)methyl]-1-phenylmethanamine

C18H17ClN2 — CID 857428

IUPACN-[(2-chloro-8-methylquinolin-3-yl)methyl]-1-phenylmethanamine
SMILESCc1cccc2cc(CNCc3ccccc3)c(Cl)nc12
InChIInChI=1S/C18H17ClN2/c1-13-6-5-9-15-10-16(18(19)21-17(13)15)12-20-11-14-7-3-2-4-8-14/h2-10,20H,11-12H2,1H3
InChIKeyKSBROIBBHDEIFA-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.49
Rot. Bonds4

About N-[(2-chloro-8-methylquinolin-3-yl)methyl]-1-phenylmethanamine

N-[(2-chloro-8-methylquinolin-3-yl)methyl]-1-phenylmethanamine (PubChem CID 857428) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[(2-chloro-8-methylquinolin-3-yl)methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[(2-chloro-8-methylquinolin-3-yl)methyl]-1-phenylmethanamine
PubChem CID857428
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC NameN-[(2-chloro-8-methylquinolin-3-yl)methyl]-1-phenylmethanamine
SMILESCc1cccc2cc(CNCc3ccccc3)c(Cl)nc12
InChIInChI=1S/C18H17ClN2/c1-13-6-5-9-15-10-16(18(19)21-17(13)15)12-20-11-14-7-3-2-4-8-14/h2-10,20H,11-12H2,1H3
InChIKeyKSBROIBBHDEIFA-UHFFFAOYSA-N
XLogP4.49
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.49
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 N-[(2-chloro-8-methylquinolin-3-yl)methyl]-1-phenylmethanamine?
The IUPAC name of N-[(2-chloro-8-methylquinolin-3-yl)methyl]-1-phenylmethanamine (CID 857428) is N-[(2-chloro-8-methylquinolin-3-yl)methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[(2-chloro-8-methylquinolin-3-yl)methyl]-1-phenylmethanamine?
The canonical SMILES for N-[(2-chloro-8-methylquinolin-3-yl)methyl]-1-phenylmethanamine is Cc1cccc2cc(CNCc3ccccc3)c(Cl)nc12.
What is the InChIKey of N-[(2-chloro-8-methylquinolin-3-yl)methyl]-1-phenylmethanamine?
The InChIKey is KSBROIBBHDEIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2/c1-13-6-5-9-15-10-16(18(19)21-17(13)15)12-20-11-14-7-3-2-4-8-14/h2-10,20H,11-12H2,1H3.
What are the key properties of N-[(2-chloro-8-methylquinolin-3-yl)methyl]-1-phenylmethanamine?
N-[(2-chloro-8-methylquinolin-3-yl)methyl]-1-phenylmethanamine has a molecular weight of 296.80 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-8-methylquinolin-3-yl)methyl]-1-phenylmethanamine is sourced from PubChem (CID 857428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).