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

C14H19N3O4 — CID 115736876

IUPAC[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC(CN)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-21-13-7-11(4-5-12(13)17(19)20)14(18)16-6-2-3-10(8-15)9-16/h4-5,7,10H,2-3,6,8-9,15H2,1H3
InChIKeyBIAPGZJIORPEQW-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.41
Rot. Bonds4

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

[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone (PubChem CID 115736876) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is [3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
PubChem CID115736876
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC(CN)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-21-13-7-11(4-5-12(13)17(19)20)14(18)16-6-2-3-10(8-15)9-16/h4-5,7,10H,2-3,6,8-9,15H2,1H3
InChIKeyBIAPGZJIORPEQW-UHFFFAOYSA-N
XLogP1.41
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.41
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

[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 62062492
[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119594599
[3-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80658630
(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119374691
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119467805
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 104784729
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119597126
(3-chloro-4-methylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 102961811
[3-(aminomethyl)piperidin-1-yl]-(3,4-diethoxyphenyl)methanone;hydrochloride
CID 119464837
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
The IUPAC name of [3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone (CID 115736876) is [3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
The canonical SMILES for [3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone is COc1cc(C(=O)N2CCCC(CN)C2)ccc1[N+](=O)[O-].
What is the InChIKey of [3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
The InChIKey is BIAPGZJIORPEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-21-13-7-11(4-5-12(13)17(19)20)14(18)16-6-2-3-10(8-15)9-16/h4-5,7,10H,2-3,6,8-9,15H2,1H3.
What are the key properties of [3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone has a molecular weight of 293.32 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone is sourced from PubChem (CID 115736876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).