3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride

C17H27ClN2O — CID 120611447

IUPAC3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride
SMILESCCCC1CCCN(C(=O)CCc2ccccc2N)C1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-2-6-14-7-5-12-19(13-14)17(20)11-10-15-8-3-4-9-16(15)18;/h3-4,8-9,14H,2,5-7,10-13,18H2,1H3;1H
InChIKeyIODTZFCHCDUWEN-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.66
Rot. Bonds5

About 3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride

3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride (PubChem CID 120611447) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride
PubChem CID120611447
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride
SMILESCCCC1CCCN(C(=O)CCc2ccccc2N)C1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-2-6-14-7-5-12-19(13-14)17(20)11-10-15-8-3-4-9-16(15)18;/h3-4,8-9,14H,2,5-7,10-13,18H2,1H3;1H
InChIKeyIODTZFCHCDUWEN-UHFFFAOYSA-N
XLogP3.66
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminophenyl)-1-[3-(2-methylpropyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 120611457
3-(2-aminophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 114799225
3-[1-[3-(2-aminophenyl)propanoyl]pyrrolidin-3-yl]propanoic acid
CID 107273313
3-(2-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120609548
3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one
CID 63625999
1-[3-(2-aminophenyl)propanoyl]-N-methylpiperidine-3-carboxamide
CID 103197591
1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 80668955
3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
CID 120609365
1-(3-aminopiperidin-1-yl)-3-(2-bromophenyl)propan-1-one
CID 115277240
3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one
CID 120610844
3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 62969229
3-(2-aminophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120610223

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride (CID 120611447) is 3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride is CCCC1CCCN(C(=O)CCc2ccccc2N)C1.Cl.
What is the InChIKey of 3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride?
The InChIKey is IODTZFCHCDUWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.ClH/c1-2-6-14-7-5-12-19(13-14)17(20)11-10-15-8-3-4-9-16(15)18;/h3-4,8-9,14H,2,5-7,10-13,18H2,1H3;1H.
What are the key properties of 3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride?
3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride has a molecular weight of 310.87 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 120611447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).