1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine

C18H21N3O2 — CID 119040628

IUPAC1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine
SMILESCN1CCC(NCc2ccccc2[N+](=O)[O-])C1c1ccccc1
InChIInChI=1S/C18H21N3O2/c1-20-12-11-16(18(20)14-7-3-2-4-8-14)19-13-15-9-5-6-10-17(15)21(22)23/h2-10,16,18-19H,11-13H2,1H3
InChIKeyCEYCKUBSMVORCQ-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.13
Rot. Bonds5

About 1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine

1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine (PubChem CID 119040628) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine
PubChem CID119040628
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine
SMILESCN1CCC(NCc2ccccc2[N+](=O)[O-])C1c1ccccc1
InChIInChI=1S/C18H21N3O2/c1-20-12-11-16(18(20)14-7-3-2-4-8-14)19-13-15-9-5-6-10-17(15)21(22)23/h2-10,16,18-19H,11-13H2,1H3
InChIKeyCEYCKUBSMVORCQ-UHFFFAOYSA-N
XLogP3.13
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.13
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

N-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 43730633
[(1S,2S)-2-[(2-nitrophenyl)methylamino]cyclohexyl]carbamic acid
CID 90272738
N-[(2-nitrophenyl)methyl]-2-propylcyclopropan-1-amine
CID 103711632
N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 103114597
N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-3-nitropyridin-2-amine
CID 133407006
1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine
CID 114503511
1-methyl-3-[2-(2-nitrophenyl)ethylamino]pyrrolidin-2-one
CID 103711175
1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 119124367
N-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 119036114
N-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 124741006
3-methyl-N-[(2-nitrophenyl)methyl]cyclohexan-1-amine
CID 43317674
8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 58964801

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine?
The IUPAC name of 1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine (CID 119040628) is 1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine.
What is the SMILES notation for 1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine?
The canonical SMILES for 1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine is CN1CCC(NCc2ccccc2[N+](=O)[O-])C1c1ccccc1.
What is the InChIKey of 1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine?
The InChIKey is CEYCKUBSMVORCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-20-12-11-16(18(20)14-7-3-2-4-8-14)19-13-15-9-5-6-10-17(15)21(22)23/h2-10,16,18-19H,11-13H2,1H3.
What are the key properties of 1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine?
1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine has a molecular weight of 311.38 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine is sourced from PubChem (CID 119040628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).