3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one

C18H28N2O2 — CID 82153351

IUPAC3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one
SMILESCC(C)COc1ccc(CCC(=O)N2CCCCC2)cc1N
InChIInChI=1S/C18H28N2O2/c1-14(2)13-22-17-8-6-15(12-16(17)19)7-9-18(21)20-10-4-3-5-11-20/h6,8,12,14H,3-5,7,9-11,13,19H2,1-2H3
InChIKeyPAPNZINEBAGOCT-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.25
Rot. Bonds6

About 3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one

3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one (PubChem CID 82153351) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one
PubChem CID82153351
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one
SMILESCC(C)COc1ccc(CCC(=O)N2CCCCC2)cc1N
InChIInChI=1S/C18H28N2O2/c1-14(2)13-22-17-8-6-15(12-16(17)19)7-9-18(21)20-10-4-3-5-11-20/h6,8,12,14H,3-5,7,9-11,13,19H2,1-2H3
InChIKeyPAPNZINEBAGOCT-UHFFFAOYSA-N
XLogP3.25
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one
CID 82153393
3-[3-amino-4-(2-methylpropoxy)phenyl]-N-propan-2-ylpropanamide
CID 82152722
3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 82153341
3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 82070972
3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one
CID 39113473
3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 82153381
3-(3-amino-4-prop-2-enoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 82153379
3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071355
3-[3-amino-4-(2-methylpropoxy)phenyl]-N-[2-(dimethylamino)ethyl]propanamide
CID 94759123
3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 82070956
3-[3-amino-4-(2-methylpropoxy)phenyl]-N-butyl-N-ethylpropanamide
CID 94759931
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylethanone
CID 61312995

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one (CID 82153351) is 3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one is CC(C)COc1ccc(CCC(=O)N2CCCCC2)cc1N.
What is the InChIKey of 3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is PAPNZINEBAGOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14(2)13-22-17-8-6-15(12-16(17)19)7-9-18(21)20-10-4-3-5-11-20/h6,8,12,14H,3-5,7,9-11,13,19H2,1-2H3.
What are the key properties of 3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one?
3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 304.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 82153351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).