[3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone

C15H22N4O3 — CID 119595193

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCCC(C(C)N)C2)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O3/c1-9-6-12(14(17)13(7-9)19(21)22)15(20)18-5-3-4-11(8-18)10(2)16/h6-7,10-11H,3-5,8,16-17H2,1-2H3
InChIKeyPLEQMHYQXILQQM-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.68
Rot. Bonds3

About [3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone

[3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone (PubChem CID 119595193) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone
PubChem CID119595193
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCCC(C(C)N)C2)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O3/c1-9-6-12(14(17)13(7-9)19(21)22)15(20)18-5-3-4-11(8-18)10(2)16/h6-7,10-11H,3-5,8,16-17H2,1-2H3
InChIKeyPLEQMHYQXILQQM-UHFFFAOYSA-N
XLogP1.68
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-amino-5-methyl-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119491320
(2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 129398386
(2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778742
[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112375
[3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 119593304
1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349839
[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119596338
[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119594599
[3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 119593949
[3-(1-aminoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone;hydrochloride
CID 119593124
[3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
CID 119595443
[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride
CID 119594735

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone (CID 119595193) is [3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone is Cc1cc(C(=O)N2CCCC(C(C)N)C2)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone?
The InChIKey is PLEQMHYQXILQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-9-6-12(14(17)13(7-9)19(21)22)15(20)18-5-3-4-11(8-18)10(2)16/h6-7,10-11H,3-5,8,16-17H2,1-2H3.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone?
[3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone has a molecular weight of 306.37 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 119595193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).