4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile

C20H22N4O3 — CID 133496965

IUPAC4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile
SMILESCN(CC1(O)CCN(Cc2ccccc2)C1)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O3/c1-22(18-8-7-17(12-21)11-19(18)24(26)27)14-20(25)9-10-23(15-20)13-16-5-3-2-4-6-16/h2-8,11,25H,9-10,13-15H2,1H3
InChIKeyAHPYSZKKVMNTGS-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.54
Rot. Bonds6

About 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile

4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile (PubChem CID 133496965) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile
PubChem CID133496965
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile
SMILESCN(CC1(O)CCN(Cc2ccccc2)C1)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O3/c1-22(18-8-7-17(12-21)11-19(18)24(26)27)14-20(25)9-10-23(15-20)13-16-5-3-2-4-6-16/h2-8,11,25H,9-10,13-15H2,1H3
InChIKeyAHPYSZKKVMNTGS-UHFFFAOYSA-N
XLogP2.54
TPSA93.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol
CID 133497056
1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol
CID 133497066
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile
CID 133497000
5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile
CID 133496991
6-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloropyridine-2-carbonitrile
CID 133497042
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol
CID 133497094
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one
CID 138038007
4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
CID 16960033
4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
CID 16558687
4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile
CID 26447751
2-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid
CID 10111178

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile (CID 133496965) is 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile is CN(CC1(O)CCN(Cc2ccccc2)C1)c1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile?
The InChIKey is AHPYSZKKVMNTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-22(18-8-7-17(12-21)11-19(18)24(26)27)14-20(25)9-10-23(15-20)13-16-5-3-2-4-6-16/h2-8,11,25H,9-10,13-15H2,1H3.
What are the key properties of 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile?
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile has a molecular weight of 366.42 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 133496965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).