2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile

C17H18N3+ — CID 7395737

IUPAC2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(N)[nH+]c3c2CCCC3)cc1
InChIInChI=1S/C17H17N3/c1-11-6-8-12(9-7-11)16-13-4-2-3-5-15(13)20-17(19)14(16)10-18/h6-9H,2-5H2,1H3,(H2,19,20)/p+1
InChIKeyKPHDCXIMMRQVFL-UHFFFAOYSA-O
MW264.35 g/mol
LogP2.81
Rot. Bonds1

About 2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile

2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile (PubChem CID 7395737) has the molecular formula C17H18N3+ and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
PubChem CID7395737
Molecular FormulaC17H18N3+
Molecular Weight264.35 g/mol
Exact Mass264.15
IUPAC Name2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(N)[nH+]c3c2CCCC3)cc1
InChIInChI=1S/C17H17N3/c1-11-6-8-12(9-7-11)16-13-4-2-3-5-15(13)20-17(19)14(16)10-18/h6-9H,2-5H2,1H3,(H2,19,20)/p+1
InChIKeyKPHDCXIMMRQVFL-UHFFFAOYSA-O
XLogP2.81
TPSA63.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile
CID 6920533
2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile
CID 4743639
2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
CID 4739442
2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 27209471
2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile
CID 4752778
2-amino-4-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 783110
2-amino-6-tert-butyl-4-(4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
CID 4749054
4-(4-methylphenyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
CID 82087393
2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile
CID 6966118
2-amino-4-(4-ethylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4636171
2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 679342
2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile
CID 70988037

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile (CID 7395737) is 2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile is Cc1ccc(-c2c(C#N)c(N)[nH+]c3c2CCCC3)cc1.
What is the InChIKey of 2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
The InChIKey is KPHDCXIMMRQVFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17N3/c1-11-6-8-12(9-7-11)16-13-4-2-3-5-15(13)20-17(19)14(16)10-18/h6-9H,2-5H2,1H3,(H2,19,20)/p+1.
What are the key properties of 2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile has a molecular weight of 264.35 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile is sourced from PubChem (CID 7395737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).