N-(3-chlorophenyl)-1-methylquinolin-1-ium-3-amine

C16H14ClN2+ — CID 53323088

IUPACN-(3-chlorophenyl)-1-methylquinolin-1-ium-3-amine
SMILESC[n+]1cc(Nc2cccc(Cl)c2)cc2ccccc21
InChIInChI=1S/C16H14ClN2/c1-19-11-15(9-12-5-2-3-8-16(12)19)18-14-7-4-6-13(17)10-14/h2-11,18H,1H3/q+1
InChIKeyROCRHSZWLYREBZ-UHFFFAOYSA-N
MW269.75 g/mol
LogP4.06
Rot. Bonds2

About N-(3-chlorophenyl)-1-methylquinolin-1-ium-3-amine

N-(3-chlorophenyl)-1-methylquinolin-1-ium-3-amine (PubChem CID 53323088) has the molecular formula C16H14ClN2+ and a molecular weight of 269.75 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-methylquinolin-1-ium-3-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-methylquinolin-1-ium-3-amine
PubChem CID53323088
Molecular FormulaC16H14ClN2+
Molecular Weight269.75 g/mol
Exact Mass269.08
IUPAC NameN-(3-chlorophenyl)-1-methylquinolin-1-ium-3-amine
SMILESC[n+]1cc(Nc2cccc(Cl)c2)cc2ccccc21
InChIInChI=1S/C16H14ClN2/c1-19-11-15(9-12-5-2-3-8-16(12)19)18-14-7-4-6-13(17)10-14/h2-11,18H,1H3/q+1
InChIKeyROCRHSZWLYREBZ-UHFFFAOYSA-N
XLogP4.06
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)quinolin-3-amine
CID 24828267
3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine
CID 57429047
5-N-(3-chlorophenyl)-3-N-methylpyridine-3,5-diamine
CID 104532340
N-(3-chlorophenyl)-3,4,5-trimethoxyaniline
CID 102029180
1-[4-(3-chloroanilino)phenyl]-3-phenylurea
CID 112986987
N-(3-chlorophenyl)-2,6-difluoroaniline
CID 82536842
(2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
CID 8828594
N-(3-chlorophenyl)-3-fluoro-4-methoxyaniline
CID 82536944
N-(3-chlorophenyl)-3-pyrazol-1-ylaniline
CID 162634741
N-(3-chlorophenyl)thiohydroxylamine
CID 154305883
3-(4-chloro-1-methylpyrazol-5-yl)-N-(3-chlorophenyl)aniline
CID 10403566
N-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide
CID 24986557

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-methylquinolin-1-ium-3-amine?
The IUPAC name of N-(3-chlorophenyl)-1-methylquinolin-1-ium-3-amine (CID 53323088) is N-(3-chlorophenyl)-1-methylquinolin-1-ium-3-amine.
What is the SMILES notation for N-(3-chlorophenyl)-1-methylquinolin-1-ium-3-amine?
The canonical SMILES for N-(3-chlorophenyl)-1-methylquinolin-1-ium-3-amine is C[n+]1cc(Nc2cccc(Cl)c2)cc2ccccc21.
What is the InChIKey of N-(3-chlorophenyl)-1-methylquinolin-1-ium-3-amine?
The InChIKey is ROCRHSZWLYREBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN2/c1-19-11-15(9-12-5-2-3-8-16(12)19)18-14-7-4-6-13(17)10-14/h2-11,18H,1H3/q+1.
What are the key properties of N-(3-chlorophenyl)-1-methylquinolin-1-ium-3-amine?
N-(3-chlorophenyl)-1-methylquinolin-1-ium-3-amine has a molecular weight of 269.75 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-methylquinolin-1-ium-3-amine is sourced from PubChem (CID 53323088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).