N-(3-chlorophenyl)-2-methylbenzo[h]quinolin-1-ium-4-amine chloride

C20H16Cl2N2 — CID 44657074

IUPACN-(3-chlorophenyl)-2-methylbenzo[h]quinolin-1-ium-4-amine chloride
SMILESCc1cc(Nc2cccc(Cl)c2)c2ccc3ccccc3c2[nH+]1.[Cl-]
InChIInChI=1S/C20H15ClN2.ClH/c1-13-11-19(23-16-7-4-6-15(21)12-16)18-10-9-14-5-2-3-8-17(14)20(18)22-13;/h2-12H,1H3,(H,22,23);1H
InChIKeyMHKRKPVGBJZDCE-UHFFFAOYSA-N
MW355.27 g/mol
LogP2.52
Rot. Bonds2

About N-(3-chlorophenyl)-2-methylbenzo[h]quinolin-1-ium-4-amine chloride

N-(3-chlorophenyl)-2-methylbenzo[h]quinolin-1-ium-4-amine chloride (PubChem CID 44657074) has the molecular formula C20H16Cl2N2 and a molecular weight of 355.27 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-methylbenzo[h]quinolin-1-ium-4-amine chloride.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-methylbenzo[h]quinolin-1-ium-4-amine chloride
PubChem CID44657074
Molecular FormulaC20H16Cl2N2
Molecular Weight355.27 g/mol
Exact Mass354.07
IUPAC NameN-(3-chlorophenyl)-2-methylbenzo[h]quinolin-1-ium-4-amine chloride
SMILESCc1cc(Nc2cccc(Cl)c2)c2ccc3ccccc3c2[nH+]1.[Cl-]
InChIInChI=1S/C20H15ClN2.ClH/c1-13-11-19(23-16-7-4-6-15(21)12-16)18-10-9-14-5-2-3-8-17(14)20(18)22-13;/h2-12H,1H3,(H,22,23);1H
InChIKeyMHKRKPVGBJZDCE-UHFFFAOYSA-N
XLogP2.52
TPSA26.17 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-2,7-dimethyl-1,8-naphthyridin-4-amine
CID 19258540
2-[(8-chloro-2-methylquinolin-1-ium-4-yl)amino]phenol
CID 4872024
4-[(2,8-dimethylquinolin-1-ium-4-yl)amino]phenol
CID 1391620
N-(3-chlorophenyl)-4-fluoronaphthalen-1-amine
CID 69169805
1-[3-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]phenyl]ethanone
CID 3646531
N-(3-chlorophenyl)-8-methoxy-2-methylquinolin-4-amine
CID 23880571
N-(4-chlorophenyl)-2-methylbenzo[h]quinolin-4-amine;hydrochloride
CID 52997922
N-(3-chlorophenyl)-1H-indol-3-amine
CID 144941155
3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine
CID 57429047
N-naphthalen-1-ylphenanthren-2-amine
CID 139983977
N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 56587846
methyl 2-[4-(3-chloroanilino)-2-methylquinolin-3-yl]acetate
CID 110435321

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-methylbenzo[h]quinolin-1-ium-4-amine chloride?
The IUPAC name of N-(3-chlorophenyl)-2-methylbenzo[h]quinolin-1-ium-4-amine chloride (CID 44657074) is N-(3-chlorophenyl)-2-methylbenzo[h]quinolin-1-ium-4-amine chloride.
What is the SMILES notation for N-(3-chlorophenyl)-2-methylbenzo[h]quinolin-1-ium-4-amine chloride?
The canonical SMILES for N-(3-chlorophenyl)-2-methylbenzo[h]quinolin-1-ium-4-amine chloride is Cc1cc(Nc2cccc(Cl)c2)c2ccc3ccccc3c2[nH+]1.[Cl-].
What is the InChIKey of N-(3-chlorophenyl)-2-methylbenzo[h]quinolin-1-ium-4-amine chloride?
The InChIKey is MHKRKPVGBJZDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2.ClH/c1-13-11-19(23-16-7-4-6-15(21)12-16)18-10-9-14-5-2-3-8-17(14)20(18)22-13;/h2-12H,1H3,(H,22,23);1H.
What are the key properties of N-(3-chlorophenyl)-2-methylbenzo[h]quinolin-1-ium-4-amine chloride?
N-(3-chlorophenyl)-2-methylbenzo[h]quinolin-1-ium-4-amine chloride has a molecular weight of 355.27 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-methylbenzo[h]quinolin-1-ium-4-amine chloride is sourced from PubChem (CID 44657074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).