(2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid

C17H29NO4 — CID 167496510

IUPAC(2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid
SMILESCC(C)(C)CCCC(=O)O.COc1cccc(CN)c1OC
InChIInChI=1S/C9H13NO2.C8H16O2/c1-11-8-5-3-4-7(6-10)9(8)12-2;1-8(2,3)6-4-5-7(9)10/h3-5H,6,10H2,1-2H3;4-6H2,1-3H3,(H,9,10)
InChIKeyYMXLFUZZCWMIRZ-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.45
Rot. Bonds6

About (2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid

(2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid (PubChem CID 167496510) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid
PubChem CID167496510
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name(2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid
SMILESCC(C)(C)CCCC(=O)O.COc1cccc(CN)c1OC
InChIInChI=1S/C9H13NO2.C8H16O2/c1-11-8-5-3-4-7(6-10)9(8)12-2;1-8(2,3)6-4-5-7(9)10/h3-5H,6,10H2,1-2H3;4-6H2,1-3H3,(H,9,10)
InChIKeyYMXLFUZZCWMIRZ-UHFFFAOYSA-N
XLogP3.45
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine
CID 167496393
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine
CID 167496368
(5-methoxynaphthalen-1-yl)methanamine
CID 59401298
(3,5-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid
CID 167496524
[2-(3,3-dimethylbutan-2-yloxy)-3-methoxyphenyl]methanamine
CID 117052036
1-[2-(aminomethyl)-6-methoxyphenoxy]-2-methylpropan-2-ol
CID 60888797
1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride
CID 67393300
4-(3-methoxy-2-methylphenyl)butanoic acid
CID 18626500
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970067
3-[2-(aminomethyl)-6-methoxyphenoxy]-N-methylpropanamide
CID 55061826

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid?
The IUPAC name of (2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid (CID 167496510) is (2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid.
What is the SMILES notation for (2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid?
The canonical SMILES for (2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid is CC(C)(C)CCCC(=O)O.COc1cccc(CN)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid?
The InChIKey is YMXLFUZZCWMIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.C8H16O2/c1-11-8-5-3-4-7(6-10)9(8)12-2;1-8(2,3)6-4-5-7(9)10/h3-5H,6,10H2,1-2H3;4-6H2,1-3H3,(H,9,10).
What are the key properties of (2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid?
(2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid has a molecular weight of 311.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid is sourced from PubChem (CID 167496510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).