1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride

C18H29ClN2O3 — CID 119466604

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride
SMILESCCOc1ccc(OCCCC(=O)N2CCCCC2CN)cc1.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-2-22-16-8-10-17(11-9-16)23-13-5-7-18(21)20-12-4-3-6-15(20)14-19;/h8-11,15H,2-7,12-14,19H2,1H3;1H
InChIKeyHBMIPTCWYVZFLU-UHFFFAOYSA-N
MW356.89 g/mol
LogP3.01
Rot. Bonds8

About 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride

1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride (PubChem CID 119466604) has the molecular formula C18H29ClN2O3 and a molecular weight of 356.89 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride
PubChem CID119466604
Molecular FormulaC18H29ClN2O3
Molecular Weight356.89 g/mol
Exact Mass356.19
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride
SMILESCCOc1ccc(OCCCC(=O)N2CCCCC2CN)cc1.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-2-22-16-8-10-17(11-9-16)23-13-5-7-18(21)20-12-4-3-6-15(20)14-19;/h8-11,15H,2-7,12-14,19H2,1H3;1H
InChIKeyHBMIPTCWYVZFLU-UHFFFAOYSA-N
XLogP3.01
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.89
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;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-[2-(aminomethyl)piperidin-1-yl]-2-(4-ethoxyphenoxy)ethanone;hydrochloride
CID 119468043
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one;hydrochloride
CID 119467317
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 119469736
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenoxy)propan-1-one
CID 119466873
1-(2-ethylpiperidin-1-yl)-4-phenoxybutan-1-one
CID 2914939
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 119466304
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 119631922
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119631878
1-[2-(2-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 82354475
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119633825
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride
CID 119632862
4-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropoxy]benzamide
CID 119632269

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride (CID 119466604) is 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride is CCOc1ccc(OCCCC(=O)N2CCCCC2CN)cc1.Cl.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride?
The InChIKey is HBMIPTCWYVZFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3.ClH/c1-2-22-16-8-10-17(11-9-16)23-13-5-7-18(21)20-12-4-3-6-15(20)14-19;/h8-11,15H,2-7,12-14,19H2,1H3;1H.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride?
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride has a molecular weight of 356.89 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride is sourced from PubChem (CID 119466604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).