N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine

C16H16Cl2N4O2 — CID 68962708

IUPACN-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine
SMILESO=[N+]([O-])c1cccnc1N1CCC(NCc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C16H16Cl2N4O2/c17-12-4-3-11(14(18)8-12)9-20-13-5-7-21(10-13)16-15(22(23)24)2-1-6-19-16/h1-4,6,8,13,20H,5,7,9-10H2
InChIKeyOGPKNWOILYPFAY-UHFFFAOYSA-N
MW367.24 g/mol
LogP3.67
Rot. Bonds5

About N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine

N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine (PubChem CID 68962708) has the molecular formula C16H16Cl2N4O2 and a molecular weight of 367.24 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine
PubChem CID68962708
Molecular FormulaC16H16Cl2N4O2
Molecular Weight367.24 g/mol
Exact Mass366.07
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine
SMILESO=[N+]([O-])c1cccnc1N1CCC(NCc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C16H16Cl2N4O2/c17-12-4-3-11(14(18)8-12)9-20-13-5-7-21(10-13)16-15(22(23)24)2-1-6-19-16/h1-4,6,8,13,20H,5,7,9-10H2
InChIKeyOGPKNWOILYPFAY-UHFFFAOYSA-N
XLogP3.67
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.67
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

N-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine
CID 77197484
(3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine
CID 66854641
N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine
CID 68963336
N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]acetamide
CID 49430968
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine
CID 133438863
1-(3-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine
CID 133363140
N-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine
CID 143217167
2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile
CID 68957374
(3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride
CID 87635490
methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
CID 133369032
1-(3-nitro-2-pyridinyl)piperidine-4-carbonitrile
CID 2806149
(3S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrrolidin-3-amine
CID 97072925

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine (CID 68962708) is N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine is O=[N+]([O-])c1cccnc1N1CCC(NCc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine?
The InChIKey is OGPKNWOILYPFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O2/c17-12-4-3-11(14(18)8-12)9-20-13-5-7-21(10-13)16-15(22(23)24)2-1-6-19-16/h1-4,6,8,13,20H,5,7,9-10H2.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine?
N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine has a molecular weight of 367.24 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine is sourced from PubChem (CID 68962708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).