5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one

C17H27NO — CID 116582892

IUPAC5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one
SMILESCCCC(CCN)CCC(=O)Cc1cccc(C)c1
InChIInChI=1S/C17H27NO/c1-3-5-15(10-11-18)8-9-17(19)13-16-7-4-6-14(2)12-16/h4,6-7,12,15H,3,5,8-11,13,18H2,1-2H3
InChIKeyVVLOXPSVNNYVOT-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.65
Rot. Bonds9

About 5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one

5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one (PubChem CID 116582892) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one
PubChem CID116582892
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one
SMILESCCCC(CCN)CCC(=O)Cc1cccc(C)c1
InChIInChI=1S/C17H27NO/c1-3-5-15(10-11-18)8-9-17(19)13-16-7-4-6-14(2)12-16/h4,6-7,12,15H,3,5,8-11,13,18H2,1-2H3
InChIKeyVVLOXPSVNNYVOT-UHFFFAOYSA-N
XLogP3.65
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one
CID 116582921
5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one
CID 116577951
6-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
CID 116607590
5-(2-aminoethyl)-1-(2-chlorophenyl)octan-2-one
CID 116582920
5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one
CID 116582948
4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one
CID 116583003
4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one
CID 116582789
N-(4-aminobutan-2-yl)-N-methyl-2-(3-methylphenyl)acetamide
CID 63225559
5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one
CID 116582922
5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one
CID 116582799
5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
CID 116571386
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one?
The IUPAC name of 5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one (CID 116582892) is 5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one.
What is the SMILES notation for 5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one?
The canonical SMILES for 5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one is CCCC(CCN)CCC(=O)Cc1cccc(C)c1.
What is the InChIKey of 5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one?
The InChIKey is VVLOXPSVNNYVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-3-5-15(10-11-18)8-9-17(19)13-16-7-4-6-14(2)12-16/h4,6-7,12,15H,3,5,8-11,13,18H2,1-2H3.
What are the key properties of 5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one?
5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one has a molecular weight of 261.41 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one is sourced from PubChem (CID 116582892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).