[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone

C15H21N3O3 — CID 103352434

IUPAC[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone
SMILESCCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)C(CN)C1
InChIInChI=1S/C15H21N3O3/c1-2-11-7-8-17(14(9-11)10-16)15(19)12-3-5-13(6-4-12)18(20)21/h3-6,11,14H,2,7-10,16H2,1H3
InChIKeyRKOXVPOIMDQQIQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.18
Rot. Bonds4

About [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone

[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 103352434) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID103352434
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone
SMILESCCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)C(CN)C1
InChIInChI=1S/C15H21N3O3/c1-2-11-7-8-17(14(9-11)10-16)15(19)12-3-5-13(6-4-12)18(20)21/h3-6,11,14H,2,7-10,16H2,1H3
InChIKeyRKOXVPOIMDQQIQ-UHFFFAOYSA-N
XLogP2.18
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.18
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

[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 81482483
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(1H-indazol-6-yl)methanone
CID 103352204
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 103352282
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,3-dichlorophenyl)methanone
CID 103352346
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2-bromofuran-3-yl)methanone
CID 106855238
[3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone
CID 13112672
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(thiadiazol-5-yl)methanone
CID 103352437
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 107963758
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 103352292
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(5-chloro-2-pyridinyl)methanone
CID 103352115
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 103352393

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone (CID 103352434) is [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone is CCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)C(CN)C1.
What is the InChIKey of [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is RKOXVPOIMDQQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-11-7-8-17(14(9-11)10-16)15(19)12-3-5-13(6-4-12)18(20)21/h3-6,11,14H,2,7-10,16H2,1H3.
What are the key properties of [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone?
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 291.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 103352434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).