[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone

C19H21ClN4O3 — CID 119632608

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone
SMILESNCC1CCCN1C(=O)c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21ClN4O3/c20-16-6-2-1-4-14(16)12-22-17-8-7-13(10-18(17)24(26)27)19(25)23-9-3-5-15(23)11-21/h1-2,4,6-8,10,15,22H,3,5,9,11-12,21H2
InChIKeySVOGRERSMWQECJ-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.42
Rot. Bonds6

About [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone

[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone (PubChem CID 119632608) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone
PubChem CID119632608
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone
SMILESNCC1CCCN1C(=O)c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21ClN4O3/c20-16-6-2-1-4-14(16)12-22-17-8-7-13(10-18(17)24(26)27)19(25)23-9-3-5-15(23)11-21/h1-2,4,6-8,10,15,22H,3,5,9,11-12,21H2
InChIKeySVOGRERSMWQECJ-UHFFFAOYSA-N
XLogP3.42
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.42
H-Bond Donors ≤ 52
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

[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone
CID 119469455
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112771892
1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide
CID 55469029
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119632093
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
CID 55851230
4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
CID 7062960
[2-(aminomethyl)pyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 119631171
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790800
4-[(2-chlorophenyl)methylamino]-N-(1-cyclopropylethyl)-3-nitrobenzamide
CID 55385214
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119633409
4-[(2-chlorophenyl)methylamino]-3-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 55369215
(2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone
CID 24649923

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone (CID 119632608) is [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone is NCC1CCCN1C(=O)c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone?
The InChIKey is SVOGRERSMWQECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c20-16-6-2-1-4-14(16)12-22-17-8-7-13(10-18(17)24(26)27)19(25)23-9-3-5-15(23)11-21/h1-2,4,6-8,10,15,22H,3,5,9,11-12,21H2.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone has a molecular weight of 388.86 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone is sourced from PubChem (CID 119632608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).