4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile

C18H18N4O2 — CID 98857312

IUPAC4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile
SMILESCN1C[C@H](Nc2ccc(C#N)cc2[N+](=O)[O-])[C@@H](c2ccccc2)C1
InChIInChI=1S/C18H18N4O2/c1-21-11-15(14-5-3-2-4-6-14)17(12-21)20-16-8-7-13(10-19)9-18(16)22(23)24/h2-9,15,17,20H,11-12H2,1H3/t15-,17+/m1/s1
InChIKeyMFPUIRHQZITFOL-WBVHZDCISA-N
MW322.37 g/mol
LogP2.98
Rot. Bonds4

About 4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile

4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile (PubChem CID 98857312) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile
PubChem CID98857312
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile
SMILESCN1C[C@H](Nc2ccc(C#N)cc2[N+](=O)[O-])[C@@H](c2ccccc2)C1
InChIInChI=1S/C18H18N4O2/c1-21-11-15(14-5-3-2-4-6-14)17(12-21)20-16-8-7-13(10-19)9-18(16)22(23)24/h2-9,15,17,20H,11-12H2,1H3/t15-,17+/m1/s1
InChIKeyMFPUIRHQZITFOL-WBVHZDCISA-N
XLogP2.98
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
CID 47370951
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile
CID 43395294
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
CID 16558687
4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
CID 64723564
4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile
CID 43598978
4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-3-nitrobenzonitrile
CID 133441734
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
CID 94032540
4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid
CID 79216257

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile (CID 98857312) is 4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile is CN1C[C@H](Nc2ccc(C#N)cc2[N+](=O)[O-])[C@@H](c2ccccc2)C1.
What is the InChIKey of 4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile?
The InChIKey is MFPUIRHQZITFOL-WBVHZDCISA-N. The full InChI is InChI=1S/C18H18N4O2/c1-21-11-15(14-5-3-2-4-6-14)17(12-21)20-16-8-7-13(10-19)9-18(16)22(23)24/h2-9,15,17,20H,11-12H2,1H3/t15-,17+/m1/s1.
What are the key properties of 4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile?
4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile has a molecular weight of 322.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile is sourced from PubChem (CID 98857312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).