[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride

C15H22ClN3O3 — CID 119436534

IUPAC[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCCCC2C(C)N)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H21N3O3.ClH/c1-10-6-7-12(9-14(10)18(20)21)15(19)17-8-4-3-5-13(17)11(2)16;/h6-7,9,11,13H,3-5,8,16H2,1-2H3;1H
InChIKeyHFOPYSSZXLKQOO-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.67
Rot. Bonds3

About [2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride

[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride (PubChem CID 119436534) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is [2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
PubChem CID119436534
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCCCC2C(C)N)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H21N3O3.ClH/c1-10-6-7-12(9-14(10)18(20)21)15(19)17-8-4-3-5-13(17)11(2)16;/h6-7,9,11,13H,3-5,8,16H2,1-2H3;1H
InChIKeyHFOPYSSZXLKQOO-UHFFFAOYSA-N
XLogP2.67
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.67
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

[2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119437346
[2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119437423
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 63255057
[2-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 63255158
[2-(chloromethyl)azepan-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 116639063
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone
CID 124569319
[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone
CID 124569318
4-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119434625
[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone;hydrochloride
CID 119436172
5-[2-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride
CID 119437192
[2-(1-aminoethyl)piperidin-1-yl]-quinolin-6-ylmethanone;dihydrochloride
CID 119437061

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride (CID 119436534) is [2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride is Cc1ccc(C(=O)N2CCCCC2C(C)N)cc1[N+](=O)[O-].Cl.
What is the InChIKey of [2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride?
The InChIKey is HFOPYSSZXLKQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3.ClH/c1-10-6-7-12(9-14(10)18(20)21)15(19)17-8-4-3-5-13(17)11(2)16;/h6-7,9,11,13H,3-5,8,16H2,1-2H3;1H.
What are the key properties of [2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride?
[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride has a molecular weight of 327.81 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119436534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).