[3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride

C14H20ClN3O3 — CID 120727457

IUPAC[3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
SMILESCl.NCCC1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H19N3O3.ClH/c15-7-6-11-3-2-8-16(10-11)14(18)12-4-1-5-13(9-12)17(19)20;/h1,4-5,9,11H,2-3,6-8,10,15H2;1H
InChIKeySOKLBTDHPGUGFT-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.22
Rot. Bonds4

About [3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride

[3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride (PubChem CID 120727457) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.78 g/mol. Its IUPAC name is [3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
PubChem CID120727457
Molecular FormulaC14H20ClN3O3
Molecular Weight313.78 g/mol
Exact Mass313.12
IUPAC Name[3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
SMILESCl.NCCC1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H19N3O3.ClH/c15-7-6-11-3-2-8-16(10-11)14(18)12-4-1-5-13(9-12)17(19)20;/h1,4-5,9,11H,2-3,6-8,10,15H2;1H
InChIKeySOKLBTDHPGUGFT-UHFFFAOYSA-N
XLogP2.22
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
[3-(2-aminoethyl)piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 63766901
[3-(2-aminoethyl)piperidin-1-yl]-(3-fluorophenyl)methanone
CID 63767654
[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 80666970
[3-(2-aminoethyl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 63767839
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
[3-(2-aminoethyl)piperidin-1-yl]-(3-propoxyphenyl)methanone;hydrochloride
CID 120727696
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
[3-(2-aminoethyl)piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 63767469
(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608457
[3-(2-aminoethyl)piperidin-1-yl]-(4-bromophenyl)methanone;hydrochloride
CID 120727628
2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728507

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride (CID 120727457) is [3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride is Cl.NCCC1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of [3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride?
The InChIKey is SOKLBTDHPGUGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c15-7-6-11-3-2-8-16(10-11)14(18)12-4-1-5-13(9-12)17(19)20;/h1,4-5,9,11H,2-3,6-8,10,15H2;1H.
What are the key properties of [3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride?
[3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride has a molecular weight of 313.78 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 120727457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).