[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride

C14H20ClN3O4 — CID 119467805

IUPAC[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCCCC2CN)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H19N3O4.ClH/c1-21-13-8-10(5-6-12(13)17(19)20)14(18)16-7-3-2-4-11(16)9-15;/h5-6,8,11H,2-4,7,9,15H2,1H3;1H
InChIKeyBKWYNHNCDMSABE-UHFFFAOYSA-N
MW329.78 g/mol
LogP1.98
Rot. Bonds4

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

[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride (PubChem CID 119467805) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is [2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
PubChem CID119467805
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Name[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCCCC2CN)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H19N3O4.ClH/c1-21-13-8-10(5-6-12(13)17(19)20)14(18)16-7-3-2-4-11(16)9-15;/h5-6,8,11H,2-4,7,9,15H2,1H3;1H
InChIKeyBKWYNHNCDMSABE-UHFFFAOYSA-N
XLogP1.98
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 51.98
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

(2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 164592163
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119597126
(3-methoxy-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115737634
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
[2-(aminomethyl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone;hydrochloride
CID 119467821
[2-(aminomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 119468153
[2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80662603
[2-(aminomethyl)piperidin-1-yl]-[4-(4-chloro-2-nitrophenoxy)phenyl]methanone;hydrochloride
CID 119468687
[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 115736876
[2-(aminomethyl)piperidin-1-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 119468928
(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119374691
[1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969231

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride (CID 119467805) is [2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride is COc1cc(C(=O)N2CCCCC2CN)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of [2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride?
The InChIKey is BKWYNHNCDMSABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4.ClH/c1-21-13-8-10(5-6-12(13)17(19)20)14(18)16-7-3-2-4-11(16)9-15;/h5-6,8,11H,2-4,7,9,15H2,1H3;1H.
What are the key properties of [2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride?
[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride has a molecular weight of 329.78 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119467805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).