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

C15H22ClN3O3 — CID 120727725

IUPAC1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
SMILESCl.NCCC1CCCN(C(=O)Cc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H21N3O3.ClH/c16-8-7-12-4-3-9-17(11-12)15(19)10-13-5-1-2-6-14(13)18(20)21;/h1-2,5-6,12H,3-4,7-11,16H2;1H
InChIKeyAHHBEWXOMNKSCN-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.15
Rot. Bonds5

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

1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride (PubChem CID 120727725) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
PubChem CID120727725
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
SMILESCl.NCCC1CCCN(C(=O)Cc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H21N3O3.ClH/c16-8-7-12-4-3-9-17(11-12)15(19)10-13-5-1-2-6-14(13)18(20)21;/h1-2,5-6,12H,3-4,7-11,16H2;1H
InChIKeyAHHBEWXOMNKSCN-UHFFFAOYSA-N
XLogP2.15
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.15
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'}

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Related Compounds

1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 119592640
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 63765744
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride
CID 120727493
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120727582
1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 103900487
[3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 120727457
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63765937
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 134020582
1-(4-benzylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 3386923
1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119379852
1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 80740906
1-[(3R)-3-aminopiperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 102978347

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride (CID 120727725) is 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride is Cl.NCCC1CCCN(C(=O)Cc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride?
The InChIKey is AHHBEWXOMNKSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3.ClH/c16-8-7-12-4-3-9-17(11-12)15(19)10-13-5-1-2-6-14(13)18(20)21;/h1-2,5-6,12H,3-4,7-11,16H2;1H.
What are the key properties of 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride?
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride has a molecular weight of 327.81 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride is sourced from PubChem (CID 120727725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).