[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride

C15H22ClN3O3 — CID 119648091

IUPAC[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C15H21N3O3.ClH/c1-2-16-11-12-6-8-17(9-7-12)15(19)13-4-3-5-14(10-13)18(20)21;/h3-5,10,12,16H,2,6-9,11H2,1H3;1H
InChIKeyWOLVGMMJHCHXSP-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.48
Rot. Bonds5

About [4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride

[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride (PubChem CID 119648091) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is [4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
PubChem CID119648091
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C15H21N3O3.ClH/c1-2-16-11-12-6-8-17(9-7-12)15(19)13-4-3-5-14(10-13)18(20)21;/h3-5,10,12,16H,2,6-9,11H2,1H3;1H
InChIKeyWOLVGMMJHCHXSP-UHFFFAOYSA-N
XLogP2.48
TPSA75.48 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 ≤ 52.48
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

[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119646891
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
(3-chlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551547
[4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119644172
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
CID 119647028
[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 80666970
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645510
N-[3-[4-(ethylaminomethyl)piperidine-1-carbonyl]phenyl]propanamide
CID 119646571
[4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119648005
[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 119647438
(3,4-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646390
[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 119647439

Frequently Asked Questions

What is the IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride (CID 119648091) is [4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride is CCNCC1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1.Cl.
What is the InChIKey of [4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride?
The InChIKey is WOLVGMMJHCHXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3.ClH/c1-2-16-11-12-6-8-17(9-7-12)15(19)13-4-3-5-14(10-13)18(20)21;/h3-5,10,12,16H,2,6-9,11H2,1H3;1H.
What are the key properties of [4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride?
[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride has a molecular weight of 327.81 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119648091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).