3-(aminomethyl)-5-methyl-1-(2-propoxyphenyl)hexan-1-one

C17H27NO2 — CID 116576808

IUPAC3-(aminomethyl)-5-methyl-1-(2-propoxyphenyl)hexan-1-one
SMILESCCCOc1ccccc1C(=O)CC(CN)CC(C)C
InChIInChI=1S/C17H27NO2/c1-4-9-20-17-8-6-5-7-15(17)16(19)11-14(12-18)10-13(2)3/h5-8,13-14H,4,9-12,18H2,1-3H3
InChIKeyLMRUAWDCFODFKO-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.67
Rot. Bonds9

About 3-(aminomethyl)-5-methyl-1-(2-propoxyphenyl)hexan-1-one

3-(aminomethyl)-5-methyl-1-(2-propoxyphenyl)hexan-1-one (PubChem CID 116576808) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-(aminomethyl)-5-methyl-1-(2-propoxyphenyl)hexan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-5-methyl-1-(2-propoxyphenyl)hexan-1-one
PubChem CID116576808
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-(aminomethyl)-5-methyl-1-(2-propoxyphenyl)hexan-1-one
SMILESCCCOc1ccccc1C(=O)CC(CN)CC(C)C
InChIInChI=1S/C17H27NO2/c1-4-9-20-17-8-6-5-7-15(17)16(19)11-14(12-18)10-13(2)3/h5-8,13-14H,4,9-12,18H2,1-3H3
InChIKeyLMRUAWDCFODFKO-UHFFFAOYSA-N
XLogP3.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one
CID 116576806
2-butan-2-ylsulfanyl-1-(2-propoxyphenyl)ethanone
CID 104659280
3-(aminomethyl)-1-(2-cyclobutylphenyl)-5-methylhexan-1-one
CID 114607588
3-(aminomethyl)-5-methyl-1-(5-propoxy-3-pyridinyl)hexan-1-one
CID 116576849
N-butan-2-yl-2-propoxybenzamide
CID 71581291
3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one
CID 116596193
2-ethylsulfanyl-1-(2-propoxyphenyl)ethanone
CID 104659274
2-amino-1-(2-hexadecoxyphenyl)ethanone
CID 170860308
2-hydroxy-1-(2-propoxyphenyl)butan-1-one
CID 103452946
carbonic acid;propyl 2-propoxybenzoate
CID 69345278
2-methoxy-3-methyl-1-(2-propoxyphenyl)butan-1-one
CID 116708411
2-cyclopropyl-1-(2-propoxyphenyl)ethanone
CID 104659396

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-methyl-1-(2-propoxyphenyl)hexan-1-one?
The IUPAC name of 3-(aminomethyl)-5-methyl-1-(2-propoxyphenyl)hexan-1-one (CID 116576808) is 3-(aminomethyl)-5-methyl-1-(2-propoxyphenyl)hexan-1-one.
What is the SMILES notation for 3-(aminomethyl)-5-methyl-1-(2-propoxyphenyl)hexan-1-one?
The canonical SMILES for 3-(aminomethyl)-5-methyl-1-(2-propoxyphenyl)hexan-1-one is CCCOc1ccccc1C(=O)CC(CN)CC(C)C.
What is the InChIKey of 3-(aminomethyl)-5-methyl-1-(2-propoxyphenyl)hexan-1-one?
The InChIKey is LMRUAWDCFODFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-9-20-17-8-6-5-7-15(17)16(19)11-14(12-18)10-13(2)3/h5-8,13-14H,4,9-12,18H2,1-3H3.
What are the key properties of 3-(aminomethyl)-5-methyl-1-(2-propoxyphenyl)hexan-1-one?
3-(aminomethyl)-5-methyl-1-(2-propoxyphenyl)hexan-1-one has a molecular weight of 277.41 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-methyl-1-(2-propoxyphenyl)hexan-1-one is sourced from PubChem (CID 116576808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).