6-amino-1-(2,5-dimethoxyphenyl)-2-methylheptan-1-one

C16H25NO3 — CID 116574273

IUPAC6-amino-1-(2,5-dimethoxyphenyl)-2-methylheptan-1-one
SMILESCOc1ccc(OC)c(C(=O)C(C)CCCC(C)N)c1
InChIInChI=1S/C16H25NO3/c1-11(6-5-7-12(2)17)16(18)14-10-13(19-3)8-9-15(14)20-4/h8-12H,5-7,17H2,1-4H3
InChIKeyNMVSLGDBZDRCTJ-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.04
Rot. Bonds8

About 6-amino-1-(2,5-dimethoxyphenyl)-2-methylheptan-1-one

6-amino-1-(2,5-dimethoxyphenyl)-2-methylheptan-1-one (PubChem CID 116574273) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 6-amino-1-(2,5-dimethoxyphenyl)-2-methylheptan-1-one.

Molecular Properties

Compound Name6-amino-1-(2,5-dimethoxyphenyl)-2-methylheptan-1-one
PubChem CID116574273
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name6-amino-1-(2,5-dimethoxyphenyl)-2-methylheptan-1-one
SMILESCOc1ccc(OC)c(C(=O)C(C)CCCC(C)N)c1
InChIInChI=1S/C16H25NO3/c1-11(6-5-7-12(2)17)16(18)14-10-13(19-3)8-9-15(14)20-4/h8-12H,5-7,17H2,1-4H3
InChIKeyNMVSLGDBZDRCTJ-UHFFFAOYSA-N
XLogP3.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-1-(2-methoxy-5-methylphenyl)-2-methylheptan-1-one
CID 116574340
6-amino-1-(2-methoxyphenyl)-2-methylheptan-1-one
CID 116574362
6-amino-1-(2-fluoro-3-methoxyphenyl)-2-methylheptan-1-one
CID 116574297
4-amino-5-(2,5-dimethoxyphenyl)-5-oxopentanoic acid
CID 82348759
methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
CID 112508924
6-(2,5-dimethoxyphenyl)-2-methyl-6-oxohexanoic acid
CID 70041189
N-(2-aminopropyl)-2,5-dimethoxybenzamide
CID 63731879
1-(2,5-dimethoxyphenyl)-2-ethoxybutan-1-one
CID 116707667
1-(2,5-dimethoxyphenyl)-2,2-dimethoxyethanone
CID 79492414
2,2-dichloro-1-(2,5-dimethoxyphenyl)ethanone
CID 82626892
5-amino-1-(2-methoxyphenyl)-2-methylpentan-1-one
CID 116613631
1-(2,5-dimethoxyphenyl)-5-methylhexan-1-one
CID 115795487

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(2,5-dimethoxyphenyl)-2-methylheptan-1-one?
The IUPAC name of 6-amino-1-(2,5-dimethoxyphenyl)-2-methylheptan-1-one (CID 116574273) is 6-amino-1-(2,5-dimethoxyphenyl)-2-methylheptan-1-one.
What is the SMILES notation for 6-amino-1-(2,5-dimethoxyphenyl)-2-methylheptan-1-one?
The canonical SMILES for 6-amino-1-(2,5-dimethoxyphenyl)-2-methylheptan-1-one is COc1ccc(OC)c(C(=O)C(C)CCCC(C)N)c1.
What is the InChIKey of 6-amino-1-(2,5-dimethoxyphenyl)-2-methylheptan-1-one?
The InChIKey is NMVSLGDBZDRCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(6-5-7-12(2)17)16(18)14-10-13(19-3)8-9-15(14)20-4/h8-12H,5-7,17H2,1-4H3.
What are the key properties of 6-amino-1-(2,5-dimethoxyphenyl)-2-methylheptan-1-one?
6-amino-1-(2,5-dimethoxyphenyl)-2-methylheptan-1-one has a molecular weight of 279.38 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2,5-dimethoxyphenyl)-2-methylheptan-1-one is sourced from PubChem (CID 116574273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).