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

C20H23N4O2+ — CID 4749054

IUPAC2-amino-6-tert-butyl-4-(4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
SMILESCC(C)(C)C1CCc2[nH+]c(N)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c2C1
InChIInChI=1S/C20H22N4O2/c1-20(2,3)13-6-9-17-15(10-13)18(16(11-21)19(22)23-17)12-4-7-14(8-5-12)24(25)26/h4-5,7-8,13H,6,9-10H2,1-3H3,(H2,22,23)/p+1
InChIKeyGZMBFGVNBVZZGJ-UHFFFAOYSA-O
MW351.43 g/mol
LogP3.68
Rot. Bonds2

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

2-amino-6-tert-butyl-4-(4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile (PubChem CID 4749054) has the molecular formula C20H23N4O2+ and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-amino-6-tert-butyl-4-(4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-tert-butyl-4-(4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
PubChem CID4749054
Molecular FormulaC20H23N4O2+
Molecular Weight351.43 g/mol
Exact Mass351.18
IUPAC Name2-amino-6-tert-butyl-4-(4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
SMILESCC(C)(C)C1CCc2[nH+]c(N)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c2C1
InChIInChI=1S/C20H22N4O2/c1-20(2,3)13-6-9-17-15(10-13)18(16(11-21)19(22)23-17)12-4-7-14(8-5-12)24(25)26/h4-5,7-8,13H,6,9-10H2,1-3H3,(H2,22,23)/p+1
InChIKeyGZMBFGVNBVZZGJ-UHFFFAOYSA-O
XLogP3.68
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
CID 7395737
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
(2S)-2-tert-butyl-1,2,3,4-tetrahydroacridin-10-ium-9-amine
CID 7333150
(2S)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-nitrophenoxy)propanamide
CID 29091817
2-amino-5,6-dimethyl-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 4633797
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloro-5-nitrobenzamide
CID 5211019
(6S)-6-tert-butyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126090887
(6S)-6-tert-butyl-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126087454
2-amino-6-tert-butyl-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3272816
2-amino-5-methyl-6-(4-methylphenyl)-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 5172953
3-tert-butyl-1-(4-nitrophenyl)cyclobutane-1-carbonitrile
CID 103193782

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-tert-butyl-4-(4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
The IUPAC name of 2-amino-6-tert-butyl-4-(4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile (CID 4749054) is 2-amino-6-tert-butyl-4-(4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-amino-6-tert-butyl-4-(4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
The canonical SMILES for 2-amino-6-tert-butyl-4-(4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile is CC(C)(C)C1CCc2[nH+]c(N)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c2C1.
What is the InChIKey of 2-amino-6-tert-butyl-4-(4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
The InChIKey is GZMBFGVNBVZZGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O2/c1-20(2,3)13-6-9-17-15(10-13)18(16(11-21)19(22)23-17)12-4-7-14(8-5-12)24(25)26/h4-5,7-8,13H,6,9-10H2,1-3H3,(H2,22,23)/p+1.
What are the key properties of 2-amino-6-tert-butyl-4-(4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
2-amino-6-tert-butyl-4-(4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile has a molecular weight of 351.43 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-tert-butyl-4-(4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile is sourced from PubChem (CID 4749054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).