1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride

C15H22ClN3O4 — CID 119434490

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)COc1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C15H21N3O4.ClH/c1-11(16)14-7-2-3-8-17(14)15(19)10-22-13-6-4-5-12(9-13)18(20)21;/h4-6,9,11,14H,2-3,7-8,10,16H2,1H3;1H
InChIKeyHWLTUNWSPVUXAV-UHFFFAOYSA-N
MW343.81 g/mol
LogP2.12
Rot. Bonds5

About 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride

1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride (PubChem CID 119434490) has the molecular formula C15H22ClN3O4 and a molecular weight of 343.81 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride
PubChem CID119434490
Molecular FormulaC15H22ClN3O4
Molecular Weight343.81 g/mol
Exact Mass343.13
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)COc1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C15H21N3O4.ClH/c1-11(16)14-7-2-3-8-17(14)15(19)10-22-13-6-4-5-12(9-13)18(20)21;/h4-6,9,11,14H,2-3,7-8,10,16H2,1H3;1H
InChIKeyHWLTUNWSPVUXAV-UHFFFAOYSA-N
XLogP2.12
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.12
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-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 119434799
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone;hydrochloride
CID 119436187
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone
CID 119436188
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-nitrophenyl)ethanone
CID 119435716
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
CID 119436072
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 63255250
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119435582
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-fluorophenoxy)ethanone;hydrochloride
CID 119436216
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(3-nitrophenoxy)ethanone
CID 8586931
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 63255057
1-[2-(1-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119434457

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride (CID 119434490) is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride is CC(N)C1CCCCN1C(=O)COc1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride?
The InChIKey is HWLTUNWSPVUXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4.ClH/c1-11(16)14-7-2-3-8-17(14)15(19)10-22-13-6-4-5-12(9-13)18(20)21;/h4-6,9,11,14H,2-3,7-8,10,16H2,1H3;1H.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride?
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride has a molecular weight of 343.81 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119434490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).