1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride

C16H25ClN2O2 — CID 119485990

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
SMILESCC(C)c1ccc(OCC(=O)N2CCC(CN)C2)cc1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-12(2)14-3-5-15(6-4-14)20-11-16(19)18-8-7-13(9-17)10-18;/h3-6,12-13H,7-11,17H2,1-2H3;1H
InChIKeyDPOBNMITYXDYJC-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.42
Rot. Bonds5

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride (PubChem CID 119485990) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
PubChem CID119485990
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
SMILESCC(C)c1ccc(OCC(=O)N2CCC(CN)C2)cc1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-12(2)14-3-5-15(6-4-14)20-11-16(19)18-8-7-13(9-17)10-18;/h3-6,12-13H,7-11,17H2,1-2H3;1H
InChIKeyDPOBNMITYXDYJC-UHFFFAOYSA-N
XLogP2.42
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone;hydrochloride
CID 119483775
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119380300
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 119380301
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone
CID 119483421
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 124611230
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030415
1-[2-(4-propan-2-ylphenoxy)acetyl]piperidine-4-carbonitrile
CID 49063748
1-(3,5-dimethylpiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 112778015
ethyl 1-[2-(4-propan-2-ylphenoxy)acetyl]piperidine-4-carboxylate
CID 1082805
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 119934376

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride (CID 119485990) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride is CC(C)c1ccc(OCC(=O)N2CCC(CN)C2)cc1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride?
The InChIKey is DPOBNMITYXDYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-12(2)14-3-5-15(6-4-14)20-11-16(19)18-8-7-13(9-17)10-18;/h3-6,12-13H,7-11,17H2,1-2H3;1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119485990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).