1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one

C18H28N2O — CID 119469653

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCC(C)c1ccc(CCC(=O)N2CCCCC2CN)cc1
InChIInChI=1S/C18H28N2O/c1-14(2)16-9-6-15(7-10-16)8-11-18(21)20-12-4-3-5-17(20)13-19/h6-7,9-10,14,17H,3-5,8,11-13,19H2,1-2H3
InChIKeyLFQLWKHYBCMXGF-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.08
Rot. Bonds5

About 1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one

1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one (PubChem CID 119469653) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
PubChem CID119469653
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCC(C)c1ccc(CCC(=O)N2CCCCC2CN)cc1
InChIInChI=1S/C18H28N2O/c1-14(2)16-9-6-15(7-10-16)8-11-18(21)20-12-4-3-5-17(20)13-19/h6-7,9-10,14,17H,3-5,8,11-13,19H2,1-2H3
InChIKeyLFQLWKHYBCMXGF-UHFFFAOYSA-N
XLogP3.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenoxy)propan-1-one
CID 119466873
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one;hydrochloride
CID 119467317
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 62366943
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 119466304
1-[2-(aminomethyl)azepan-1-yl]-3-(3-methylphenyl)propan-1-one
CID 116639940
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one
CID 119467261
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119466699
1-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 124573392
1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
CID 124573406
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
CID 119631998
4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 82071367
1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639941

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one (CID 119469653) is 1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one is CC(C)c1ccc(CCC(=O)N2CCCCC2CN)cc1.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
The InChIKey is LFQLWKHYBCMXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-14(2)16-9-6-15(7-10-16)8-11-18(21)20-12-4-3-5-17(20)13-19/h6-7,9-10,14,17H,3-5,8,11-13,19H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one has a molecular weight of 288.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one is sourced from PubChem (CID 119469653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).