3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine

C12H17N3O2 — CID 107425287

IUPAC3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
SMILESCc1ccc(NC2(C)CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O2/c1-9-3-4-10(11(7-9)15(16)17)14-12(2)5-6-13-8-12/h3-4,7,13-14H,5-6,8H2,1-2H3
InChIKeyCKVJFVVKJXFLCT-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.07
Rot. Bonds3

About 3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine

3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine (PubChem CID 107425287) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
PubChem CID107425287
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
SMILESCc1ccc(NC2(C)CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O2/c1-9-3-4-10(11(7-9)15(16)17)14-12(2)5-6-13-8-12/h3-4,7,13-14H,5-6,8H2,1-2H3
InChIKeyCKVJFVVKJXFLCT-UHFFFAOYSA-N
XLogP2.07
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
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

4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide
CID 107425889
N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine
CID 114696945
3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine
CID 107425897
6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 107425269
4-methyl-N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 114697177
4-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894
2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid
CID 64700603
4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline
CID 55193171
1-methyl-N-(3-methylpyrrolidin-3-yl)-4-nitropyrazol-3-amine
CID 107425249
4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide
CID 107423141
N-(5-methoxy-2-nitrophenyl)-4-methylpiperidin-4-amine
CID 114697146
4-[(1-methylcyclobutyl)amino]-3-nitrobenzonitrile
CID 115765446

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine?
The IUPAC name of 3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine (CID 107425287) is 3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine.
What is the SMILES notation for 3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine?
The canonical SMILES for 3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine is Cc1ccc(NC2(C)CCNC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine?
The InChIKey is CKVJFVVKJXFLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-3-4-10(11(7-9)15(16)17)14-12(2)5-6-13-8-12/h3-4,7,13-14H,5-6,8H2,1-2H3.
What are the key properties of 3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine?
3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine has a molecular weight of 235.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 107425287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).