4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one

C19H31NO — CID 116583003

IUPAC4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one
SMILESCCCC(CCN)CCC(=O)c1cccc(CC(C)C)c1
InChIInChI=1S/C19H31NO/c1-4-6-16(11-12-20)9-10-19(21)18-8-5-7-17(14-18)13-15(2)3/h5,7-8,14-16H,4,6,9-13,20H2,1-3H3
InChIKeyAEMZIAMRJBNDQT-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.61
Rot. Bonds10

About 4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one

4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one (PubChem CID 116583003) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one
PubChem CID116583003
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one
SMILESCCCC(CCN)CCC(=O)c1cccc(CC(C)C)c1
InChIInChI=1S/C19H31NO/c1-4-6-16(11-12-20)9-10-19(21)18-8-5-7-17(14-18)13-15(2)3/h5,7-8,14-16H,4,6,9-13,20H2,1-3H3
InChIKeyAEMZIAMRJBNDQT-UHFFFAOYSA-N
XLogP4.61
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(2-methylpropyl)phenyl]hexan-1-one
CID 115812383
4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one
CID 116582789
5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one
CID 116582892
3-methoxy-1-[3-(2-methylpropyl)phenyl]propan-1-one
CID 116543141
3-(2-methylpropyl)benzamide
CID 23130390
3-amino-1-[3-(2,2-difluoroethyl)phenyl]propan-1-one
CID 117303825
3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one
CID 116606467
2-(2-fluorophenyl)-1-[3-(2-methylpropyl)phenyl]ethanone
CID 116543144
4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one
CID 116582867
2-ethoxy-1-[3-(2-methylpropyl)phenyl]pentan-1-one
CID 116707745
1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone
CID 115812316
7-(2-aminoethyl)-2-methyldecan-4-one
CID 116582797

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one (CID 116583003) is 4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one is CCCC(CCN)CCC(=O)c1cccc(CC(C)C)c1.
What is the InChIKey of 4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one?
The InChIKey is AEMZIAMRJBNDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-4-6-16(11-12-20)9-10-19(21)18-8-5-7-17(14-18)13-15(2)3/h5,7-8,14-16H,4,6,9-13,20H2,1-3H3.
What are the key properties of 4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one?
4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one has a molecular weight of 289.46 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one is sourced from PubChem (CID 116583003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).