[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride

C17H25ClN4O3 — CID 120809562

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C17H24N4O3.ClH/c1-17(11-18)6-9-20(12-17)16(22)13-4-5-14(15(10-13)21(23)24)19-7-2-3-8-19;/h4-5,10H,2-3,6-9,11-12,18H2,1H3;1H
InChIKeyZBNUXUHRHVEXIL-UHFFFAOYSA-N
MW368.87 g/mol
LogP2.43
Rot. Bonds4

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride (PubChem CID 120809562) has the molecular formula C17H25ClN4O3 and a molecular weight of 368.87 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
PubChem CID120809562
Molecular FormulaC17H25ClN4O3
Molecular Weight368.87 g/mol
Exact Mass368.16
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C17H24N4O3.ClH/c1-17(11-18)6-9-20(12-17)16(22)13-4-5-14(15(10-13)21(23)24)19-7-2-3-8-19;/h4-5,10H,2-3,6-9,11-12,18H2,1H3;1H
InChIKeyZBNUXUHRHVEXIL-UHFFFAOYSA-N
XLogP2.43
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 52.43
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

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride
CID 120807046
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride
CID 120804184
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
[3-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119539629
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone;dihydrochloride
CID 120803660
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119543965
3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;hydrochloride
CID 120810322
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 39950144
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride (CID 120809562) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride is CC1(CN)CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)C1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride?
The InChIKey is ZBNUXUHRHVEXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3.ClH/c1-17(11-18)6-9-20(12-17)16(22)13-4-5-14(15(10-13)21(23)24)19-7-2-3-8-19;/h4-5,10H,2-3,6-9,11-12,18H2,1H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride has a molecular weight of 368.87 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride is sourced from PubChem (CID 120809562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).