N-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine

C17H19ClN4O2 — CID 143217167

IUPACN-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine
SMILESCc1cc(Cl)ccc1CNC1CCN(c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C17H19ClN4O2/c1-12-8-14(18)3-2-13(12)9-19-15-6-7-21(11-15)17-5-4-16(10-20-17)22(23)24/h2-5,8,10,15,19H,6-7,9,11H2,1H3
InChIKeyZSNMQJSWYGAAJC-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.32
Rot. Bonds5

About N-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine

N-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine (PubChem CID 143217167) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine
PubChem CID143217167
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC NameN-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine
SMILESCc1cc(Cl)ccc1CNC1CCN(c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C17H19ClN4O2/c1-12-8-14(18)3-2-13(12)9-19-15-6-7-21(11-15)17-5-4-16(10-20-17)22(23)24/h2-5,8,10,15,19H,6-7,9,11H2,1H3
InChIKeyZSNMQJSWYGAAJC-UHFFFAOYSA-N
XLogP3.32
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.32
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

(3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine
CID 66854641
N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine
CID 68962708
[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanol
CID 62371884
(3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 59860364
N-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine
CID 77197484
3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane
CID 66907896
methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 125138651
1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea
CID 95275164
N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine
CID 68963336
N-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 24567424
[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 2859766
[4-[(4-chloro-2-methylphenyl)methylamino]piperidin-1-yl]-pyridin-4-ylmethanone
CID 91660684

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine?
The IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine (CID 143217167) is N-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine is Cc1cc(Cl)ccc1CNC1CCN(c2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine?
The InChIKey is ZSNMQJSWYGAAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-12-8-14(18)3-2-13(12)9-19-15-6-7-21(11-15)17-5-4-16(10-20-17)22(23)24/h2-5,8,10,15,19H,6-7,9,11H2,1H3.
What are the key properties of N-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine?
N-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine has a molecular weight of 346.82 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine is sourced from PubChem (CID 143217167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).