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

C15H21N3O4 — CID 119597126

IUPAC[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC(C)C2CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-10-4-3-7-17(13(10)9-16)15(19)11-5-6-12(18(20)21)14(8-11)22-2/h5-6,8,10,13H,3-4,7,9,16H2,1-2H3
InChIKeyPTGJOZVMRKTMGP-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.80
Rot. Bonds4

About [2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone

[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone (PubChem CID 119597126) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is [2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
PubChem CID119597126
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC(C)C2CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-10-4-3-7-17(13(10)9-16)15(19)11-5-6-12(18(20)21)14(8-11)22-2/h5-6,8,10,13H,3-4,7,9,16H2,1-2H3
InChIKeyPTGJOZVMRKTMGP-UHFFFAOYSA-N
XLogP1.80
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.80
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-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119467805
[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 115736876
(3-methoxy-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115737634
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65462245
4-[(2R,3S)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]benzamide
CID 124696949
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119597340
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473
(2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 164592163
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 95357692
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 95357690
[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 124596288
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone;hydrochloride
CID 86777596

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
The IUPAC name of [2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone (CID 119597126) is [2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
The canonical SMILES for [2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone is COc1cc(C(=O)N2CCCC(C)C2CN)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
The InChIKey is PTGJOZVMRKTMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-10-4-3-7-17(13(10)9-16)15(19)11-5-6-12(18(20)21)14(8-11)22-2/h5-6,8,10,13H,3-4,7,9,16H2,1-2H3.
What are the key properties of [2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone has a molecular weight of 307.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone is sourced from PubChem (CID 119597126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).