3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one

C14H21NO — CID 116574564

IUPAC3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one
SMILESCCCC(CN)C(=O)Cc1ccccc1C
InChIInChI=1S/C14H21NO/c1-3-6-13(10-15)14(16)9-12-8-5-4-7-11(12)2/h4-5,7-8,13H,3,6,9-10,15H2,1-2H3
InChIKeyLMATYCPDHFNZID-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.48
Rot. Bonds6

About 3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one

3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one (PubChem CID 116574564) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one
PubChem CID116574564
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one
SMILESCCCC(CN)C(=O)Cc1ccccc1C
InChIInChI=1S/C14H21NO/c1-3-6-13(10-15)14(16)9-12-8-5-4-7-11(12)2/h4-5,7-8,13H,3,6,9-10,15H2,1-2H3
InChIKeyLMATYCPDHFNZID-UHFFFAOYSA-N
XLogP2.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one
CID 116574562
4-amino-3-methyl-1-(2-methylphenyl)butan-2-one
CID 116564539
3-(aminomethyl)-1-(5-fluoro-2-methylphenyl)hexan-2-one
CID 105376591
3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one
CID 116575083
5-(aminomethyl)-1-phenyloctan-4-one
CID 116574452
2-(aminomethyl)-N-[(1R)-1-(2-methylphenyl)ethyl]pentanamide
CID 81374264
2-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one
CID 116574492
3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one
CID 116574566
N-(1-aminohexan-2-yl)-2-(2-methylphenyl)acetamide
CID 80697183
3-(aminomethyl)-1-(1-methylindazol-3-yl)hexan-2-one
CID 116574544
ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate
CID 125424870
4-methyl-1-(2-methylphenyl)heptan-3-one
CID 107891244

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one?
The IUPAC name of 3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one (CID 116574564) is 3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one?
The canonical SMILES for 3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one is CCCC(CN)C(=O)Cc1ccccc1C.
What is the InChIKey of 3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one?
The InChIKey is LMATYCPDHFNZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-3-6-13(10-15)14(16)9-12-8-5-4-7-11(12)2/h4-5,7-8,13H,3,6,9-10,15H2,1-2H3.
What are the key properties of 3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one?
3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one has a molecular weight of 219.33 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one is sourced from PubChem (CID 116574564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).