4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine

C15H23N3O2 — CID 120909313

IUPAC4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
SMILESCC(C)c1ccc(CN2CC(C)C(N)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-10(2)13-5-4-12(6-15(13)18(19)20)8-17-7-11(3)14(16)9-17/h4-6,10-11,14H,7-9,16H2,1-3H3
InChIKeyWDZFFMXLNPHYFM-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.50
Rot. Bonds4

About 4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine

4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine (PubChem CID 120909313) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
PubChem CID120909313
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
SMILESCC(C)c1ccc(CN2CC(C)C(N)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-10(2)13-5-4-12(6-15(13)18(19)20)8-17-7-11(3)14(16)9-17/h4-6,10-11,14H,7-9,16H2,1-3H3
InChIKeyWDZFFMXLNPHYFM-UHFFFAOYSA-N
XLogP2.50
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.50
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

(3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 75509507
1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909878
(3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol
CID 155949987
1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967908
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
CID 79184018
1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103577236
1-[(3,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103575586
1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine
CID 103575187
1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681747
1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909144
1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103575513
6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one
CID 120909365

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of 4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine (CID 120909313) is 4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for 4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for 4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine is CC(C)c1ccc(CN2CC(C)C(N)C2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine?
The InChIKey is WDZFFMXLNPHYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-10(2)13-5-4-12(6-15(13)18(19)20)8-17-7-11(3)14(16)9-17/h4-6,10-11,14H,7-9,16H2,1-3H3.
What are the key properties of 4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine?
4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine has a molecular weight of 277.37 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 120909313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).