1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one

C19H30N2O2 — CID 119435548

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one
SMILESCC(N)C1CCCCN1C(=O)CCCOCCc1ccccc1
InChIInChI=1S/C19H30N2O2/c1-16(20)18-10-5-6-13-21(18)19(22)11-7-14-23-15-12-17-8-3-2-4-9-17/h2-4,8-9,16,18H,5-7,10-15,20H2,1H3
InChIKeyMNMLOUAXQJRBLJ-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.75
Rot. Bonds8

About 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one

1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one (PubChem CID 119435548) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one
PubChem CID119435548
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one
SMILESCC(N)C1CCCCN1C(=O)CCCOCCc1ccccc1
InChIInChI=1S/C19H30N2O2/c1-16(20)18-10-5-6-13-21(18)19(22)11-7-14-23-15-12-17-8-3-2-4-9-17/h2-4,8-9,16,18H,5-7,10-15,20H2,1H3
InChIKeyMNMLOUAXQJRBLJ-UHFFFAOYSA-N
XLogP2.75
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119434457
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
CID 119437112
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119437699
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119437566
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119435438
4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 87010718
4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 95761632
1-[2-(1-aminoethyl)piperidin-1-yl]pentan-1-one
CID 63255456
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
CID 119436240
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119436726
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119437669
1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119435582

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one (CID 119435548) is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one is CC(N)C1CCCCN1C(=O)CCCOCCc1ccccc1.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one?
The InChIKey is MNMLOUAXQJRBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-16(20)18-10-5-6-13-21(18)19(22)11-7-14-23-15-12-17-8-3-2-4-9-17/h2-4,8-9,16,18H,5-7,10-15,20H2,1H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one?
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one has a molecular weight of 318.46 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one is sourced from PubChem (CID 119435548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).