1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one

C19H30N2O2 — CID 119435582

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
SMILESCc1cccc(OCCCCC(=O)N2CCCCC2C(C)N)c1
InChIInChI=1S/C19H30N2O2/c1-15-8-7-9-17(14-15)23-13-6-4-11-19(22)21-12-5-3-10-18(21)16(2)20/h7-9,14,16,18H,3-6,10-13,20H2,1-2H3
InChIKeyAVSSEPSVUXTSDN-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.27
Rot. Bonds7

About 1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one

1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one (PubChem CID 119435582) 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]-5-(3-methylphenoxy)pentan-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
PubChem CID119435582
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
SMILESCc1cccc(OCCCCC(=O)N2CCCCC2C(C)N)c1
InChIInChI=1S/C19H30N2O2/c1-15-8-7-9-17(14-15)23-13-6-4-11-19(22)21-12-5-3-10-18(21)16(2)20/h7-9,14,16,18H,3-6,10-13,20H2,1-2H3
InChIKeyAVSSEPSVUXTSDN-UHFFFAOYSA-N
XLogP3.27
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.27
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-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119594107
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119435438
1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119355758
1-[1-[2-(3-methylphenoxy)ethyl]piperidin-2-yl]ethanamine
CID 63255908
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119437699
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119437669
1-(4-aminopiperidin-1-yl)-5-(3-methylphenoxy)pentan-1-one
CID 119374179
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 124691222
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-methylphenyl)butan-1-one
CID 119437112
5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 86952981

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one (CID 119435582) is 1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one is Cc1cccc(OCCCCC(=O)N2CCCCC2C(C)N)c1.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one?
The InChIKey is AVSSEPSVUXTSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-15-8-7-9-17(14-15)23-13-6-4-11-19(22)21-12-5-3-10-18(21)16(2)20/h7-9,14,16,18H,3-6,10-13,20H2,1-2H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one?
1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one has a molecular weight of 318.46 g/mol, XLogP of 3.27, 7 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]-5-(3-methylphenoxy)pentan-1-one is sourced from PubChem (CID 119435582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).