5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one

C18H29NO — CID 116582921

IUPAC5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one
SMILESCCCC(CCN)CCC(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C18H29NO/c1-4-5-16(10-11-19)8-9-18(20)13-17-7-6-14(2)15(3)12-17/h6-7,12,16H,4-5,8-11,13,19H2,1-3H3
InChIKeyRQDNEHBWYVLIMZ-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.96
Rot. Bonds9

About 5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one

5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one (PubChem CID 116582921) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one
PubChem CID116582921
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one
SMILESCCCC(CCN)CCC(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C18H29NO/c1-4-5-16(10-11-19)8-9-18(20)13-17-7-6-14(2)15(3)12-17/h6-7,12,16H,4-5,8-11,13,19H2,1-3H3
InChIKeyRQDNEHBWYVLIMZ-UHFFFAOYSA-N
XLogP3.96
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one
CID 116582892
4-amino-1-(3,4-dimethylphenyl)heptan-2-one
CID 116607937
4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one
CID 107561314
5-amino-1-(3,4-dimethylphenyl)-5-phenylpentan-2-one
CID 116570888
5-(2-aminoethyl)-1-(2-chlorophenyl)octan-2-one
CID 116582920
5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one
CID 116582922
N-(1-aminopentan-2-yl)-2-(3,4-dimethylphenyl)acetamide
CID 65190967
1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one
CID 114473536
1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one
CID 62901853
7-(2-aminoethyl)-2-methyldecan-4-one
CID 116582797
1-(4-hydroxy-3-methylphenyl)pentan-2-one
CID 118271317
1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one
CID 65129763

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one?
The IUPAC name of 5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one (CID 116582921) is 5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one.
What is the SMILES notation for 5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one?
The canonical SMILES for 5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one is CCCC(CCN)CCC(=O)Cc1ccc(C)c(C)c1.
What is the InChIKey of 5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one?
The InChIKey is RQDNEHBWYVLIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-4-5-16(10-11-19)8-9-18(20)13-17-7-6-14(2)15(3)12-17/h6-7,12,16H,4-5,8-11,13,19H2,1-3H3.
What are the key properties of 5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one?
5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one has a molecular weight of 275.44 g/mol, XLogP of 3.96, 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-(3,4-dimethylphenyl)octan-2-one is sourced from PubChem (CID 116582921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).