(4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride

C13H18ClN3O3 — CID 119592233

IUPAC(4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2ccc([N+](=O)[O-])cc2)CCC1N.Cl
InChIInChI=1S/C13H17N3O3.ClH/c1-9-8-15(7-6-12(9)14)13(17)10-2-4-11(5-3-10)16(18)19;/h2-5,9,12H,6-8,14H2,1H3;1H
InChIKeyBCJDPDQRCDUWGB-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.83
Rot. Bonds2

About (4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride

(4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride (PubChem CID 119592233) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is (4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride
PubChem CID119592233
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name(4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2ccc([N+](=O)[O-])cc2)CCC1N.Cl
InChIInChI=1S/C13H17N3O3.ClH/c1-9-8-15(7-6-12(9)14)13(17)10-2-4-11(5-3-10)16(18)19;/h2-5,9,12H,6-8,14H2,1H3;1H
InChIKeyBCJDPDQRCDUWGB-UHFFFAOYSA-N
XLogP1.83
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.83
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

(4-amino-3-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone;hydrochloride
CID 119592537
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
(4-amino-3-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone
CID 79879858
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone
CID 80678087
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727567
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
(4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
CID 79873694
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(4-amino-3-methylpiperidin-1-yl)-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119592466
5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
CID 122119619

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride?
The IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride (CID 119592233) is (4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for (4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for (4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride is CC1CN(C(=O)c2ccc([N+](=O)[O-])cc2)CCC1N.Cl.
What is the InChIKey of (4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride?
The InChIKey is BCJDPDQRCDUWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3.ClH/c1-9-8-15(7-6-12(9)14)13(17)10-2-4-11(5-3-10)16(18)19;/h2-5,9,12H,6-8,14H2,1H3;1H.
What are the key properties of (4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride?
(4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride has a molecular weight of 299.76 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119592233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).