(4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

C19H23ClN4O3 — CID 119651008

IUPAC(4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C19H22N4O3.ClH/c1-20-13-16-8-5-11-22(16)19(24)14-9-10-17(18(12-14)23(25)26)21-15-6-3-2-4-7-15;/h2-4,6-7,9-10,12,16,20-21H,5,8,11,13H2,1H3;1H
InChIKeyJJXAYPIYJXPVBB-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.58
Rot. Bonds6

About (4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

(4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119651008) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is (4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119651008
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name(4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C19H22N4O3.ClH/c1-20-13-16-8-5-11-22(16)19(24)14-9-10-17(18(12-14)23(25)26)21-15-6-3-2-4-7-15;/h2-4,6-7,9-10,12,16,20-21H,5,8,11,13H2,1H3;1H
InChIKeyJJXAYPIYJXPVBB-UHFFFAOYSA-N
XLogP3.58
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.58
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

methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 51728439
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone;dihydrochloride
CID 119648833
(2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone
CID 24649923
(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562685
(3-methoxy-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115737634
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 81484224
[1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802674
(4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958345
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119632093
(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637991
4-anilino-3-nitrobenzoic acid
CID 3824366
(4,5-difluoro-2-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115316286

Frequently Asked Questions

What is the IUPAC name of (4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of (4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119651008) is (4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is CNCC1CCCN1C(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of (4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is JJXAYPIYJXPVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.ClH/c1-20-13-16-8-5-11-22(16)19(24)14-9-10-17(18(12-14)23(25)26)21-15-6-3-2-4-7-15;/h2-4,6-7,9-10,12,16,20-21H,5,8,11,13H2,1H3;1H.
What are the key properties of (4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
(4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 390.87 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119651008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).