[3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride

C18H20ClN3O4 — CID 119484241

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc2)C1
InChIInChI=1S/C18H19N3O4.ClH/c19-11-13-8-9-20(12-13)18(22)16-10-14(21(23)24)6-7-17(16)25-15-4-2-1-3-5-15;/h1-7,10,13H,8-9,11-12,19H2;1H
InChIKeyKSIHSECSWQOHJC-UHFFFAOYSA-N
MW377.83 g/mol
LogP3.23
Rot. Bonds5

About [3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride

[3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride (PubChem CID 119484241) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride
PubChem CID119484241
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc2)C1
InChIInChI=1S/C18H19N3O4.ClH/c19-11-13-8-9-20(12-13)18(22)16-10-14(21(23)24)6-7-17(16)25-15-4-2-1-3-5-15;/h1-7,10,13H,8-9,11-12,19H2;1H
InChIKeyKSIHSECSWQOHJC-UHFFFAOYSA-N
XLogP3.23
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.23
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

1-(5-nitro-2-phenoxybenzoyl)-N-phenylpiperidine-4-carboxamide
CID 52637096
(5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone
CID 97016309
[2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398826
[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 55030749
(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542171
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 115746486
(5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 99804472
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
[3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone
CID 126782744
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone
CID 55755521
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 120815106

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride (CID 119484241) is [3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride is Cl.NCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride?
The InChIKey is KSIHSECSWQOHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4.ClH/c19-11-13-8-9-20(12-13)18(22)16-10-14(21(23)24)6-7-17(16)25-15-4-2-1-3-5-15;/h1-7,10,13H,8-9,11-12,19H2;1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride has a molecular weight of 377.83 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 119484241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).