4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one

C16H25NO — CID 116582789

IUPAC4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one
SMILESCCCC(CCN)CCC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO/c1-3-4-14(11-12-17)7-10-16(18)15-8-5-13(2)6-9-15/h5-6,8-9,14H,3-4,7,10-12,17H2,1-2H3
InChIKeyBWXJFFXTOTZUQA-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.72
Rot. Bonds8

About 4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one

4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one (PubChem CID 116582789) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one
PubChem CID116582789
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one
SMILESCCCC(CCN)CCC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO/c1-3-4-14(11-12-17)7-10-16(18)15-8-5-13(2)6-9-15/h5-6,8-9,14H,3-4,7,10-12,17H2,1-2H3
InChIKeyBWXJFFXTOTZUQA-UHFFFAOYSA-N
XLogP3.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one
CID 116582867
4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one
CID 107561314
6-amino-4-ethyl-1-(4-propan-2-ylphenyl)hexan-1-one
CID 116578308
4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one
CID 116583003
5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one
CID 116582892
5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one
CID 116582921
7-(2-aminoethyl)-2-methyldecan-4-one
CID 116582797
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
5-(2-aminoethyl)-1-(2-chlorophenyl)octan-2-one
CID 116582920
(2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal
CID 102367867
6-amino-4-ethyl-1-thiophen-3-ylhexan-1-one
CID 116578135
4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one
CID 114736824

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one (CID 116582789) is 4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one is CCCC(CCN)CCC(=O)c1ccc(C)cc1.
What is the InChIKey of 4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one?
The InChIKey is BWXJFFXTOTZUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-3-4-14(11-12-17)7-10-16(18)15-8-5-13(2)6-9-15/h5-6,8-9,14H,3-4,7,10-12,17H2,1-2H3.
What are the key properties of 4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one?
4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one has a molecular weight of 247.38 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one is sourced from PubChem (CID 116582789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).