5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one

C17H27NO — CID 116577951

IUPAC5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one
SMILESCc1cccc(CC(=O)CCC(CCN)C(C)C)c1
InChIInChI=1S/C17H27NO/c1-13(2)16(9-10-18)7-8-17(19)12-15-6-4-5-14(3)11-15/h4-6,11,13,16H,7-10,12,18H2,1-3H3
InChIKeyCDVUHEOBOWOGQE-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.51
Rot. Bonds8

About 5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one

5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one (PubChem CID 116577951) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one
PubChem CID116577951
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one
SMILESCc1cccc(CC(=O)CCC(CCN)C(C)C)c1
InChIInChI=1S/C17H27NO/c1-13(2)16(9-10-18)7-8-17(19)12-15-6-4-5-14(3)11-15/h4-6,11,13,16H,7-10,12,18H2,1-3H3
InChIKeyCDVUHEOBOWOGQE-UHFFFAOYSA-N
XLogP3.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
CID 116607590
5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one
CID 116582892
5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one
CID 103042575
4-amino-1-(3-methylphenyl)pentan-2-one
CID 116555932
N-(4-aminobutan-2-yl)-N-methyl-2-(3-methylphenyl)acetamide
CID 63225559
4-(2-aminoethyl)-1-(3,5-dimethylphenyl)-5-methylhexan-1-one
CID 116577810
5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
CID 116571386
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
5-(2-aminoethyl)-1-(3-fluorophenyl)-6,6-dimethylheptan-2-one
CID 116578361
4-(2-methylphenyl)-1-(3-methylphenyl)butan-2-one
CID 55067851
1-(3-methylphenyl)hept-5-yn-2-one
CID 104803120
6-amino-4-methyl-1-(3-methylphenyl)hexan-1-one
CID 116581619

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one?
The IUPAC name of 5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one (CID 116577951) is 5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one.
What is the SMILES notation for 5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one?
The canonical SMILES for 5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one is Cc1cccc(CC(=O)CCC(CCN)C(C)C)c1.
What is the InChIKey of 5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one?
The InChIKey is CDVUHEOBOWOGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-13(2)16(9-10-18)7-8-17(19)12-15-6-4-5-14(3)11-15/h4-6,11,13,16H,7-10,12,18H2,1-3H3.
What are the key properties of 5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one?
5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one has a molecular weight of 261.41 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one is sourced from PubChem (CID 116577951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).