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

C16H24ClN3O3 — CID 119434799

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCc1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C16H23N3O3.ClH/c1-12(17)15-7-2-3-10-18(15)16(20)9-8-13-5-4-6-14(11-13)19(21)22;/h4-6,11-12,15H,2-3,7-10,17H2,1H3;1H
InChIKeyUUUAWKQFGQFQAV-UHFFFAOYSA-N
MW341.84 g/mol
LogP2.68
Rot. Bonds5

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

1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride (PubChem CID 119434799) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
PubChem CID119434799
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCc1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C16H23N3O3.ClH/c1-12(17)15-7-2-3-10-18(15)16(20)9-8-13-5-4-6-14(11-13)19(21)22;/h4-6,11-12,15H,2-3,7-10,17H2,1H3;1H
InChIKeyUUUAWKQFGQFQAV-UHFFFAOYSA-N
XLogP2.68
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 52.68
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-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
CID 119436240
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119434490
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 63255250
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-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356438
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
CID 119434972
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119434924
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 63255057
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119436726
1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride
CID 119437225
1-[2-(1-aminoethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119435747

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride (CID 119434799) is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride is CC(N)C1CCCCN1C(=O)CCc1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride?
The InChIKey is UUUAWKQFGQFQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.ClH/c1-12(17)15-7-2-3-10-18(15)16(20)9-8-13-5-4-6-14(11-13)19(21)22;/h4-6,11-12,15H,2-3,7-10,17H2,1H3;1H.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride?
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride has a molecular weight of 341.84 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 119434799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).