5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine

C17H29NO3 — CID 167496368

IUPAC5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine
SMILESCC(C)(C)CCCC(=O)O.COc1cc(CN)ccc1C
InChIInChI=1S/C9H13NO.C8H16O2/c1-7-3-4-8(6-10)5-9(7)11-2;1-8(2,3)6-4-5-7(9)10/h3-5H,6,10H2,1-2H3;4-6H2,1-3H3,(H,9,10)
InChIKeyHMTJHWLBBFOKLO-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.75
Rot. Bonds5

About 5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine

5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine (PubChem CID 167496368) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine.

Molecular Properties

Compound Name5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine
PubChem CID167496368
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine
SMILESCC(C)(C)CCCC(=O)O.COc1cc(CN)ccc1C
InChIInChI=1S/C9H13NO.C8H16O2/c1-7-3-4-8(6-10)5-9(7)11-2;1-8(2,3)6-4-5-7(9)10/h3-5H,6,10H2,1-2H3;4-6H2,1-3H3,(H,9,10)
InChIKeyHMTJHWLBBFOKLO-UHFFFAOYSA-N
XLogP3.75
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid
CID 167496524
5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine
CID 167496393
(2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid
CID 167496510
1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid
CID 167496380
4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid
CID 22894239
methyl 3-[5-(aminomethyl)-2-methylphenoxy]propanoate
CID 107655871
1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one
CID 114209847
5,5-dimethylhexanoic acid;(6-phenoxy-3-pyridinyl)methanamine
CID 170973974
1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one
CID 62901853
3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79629784
3-[ethyl-[2-(3-methoxy-4-methylphenyl)acetyl]amino]propanoic acid
CID 61008101
1-(3-methoxy-4-methylphenyl)-2-methylpropan-2-amine
CID 83698352

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine?
The IUPAC name of 5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine (CID 167496368) is 5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine.
What is the SMILES notation for 5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine?
The canonical SMILES for 5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine is CC(C)(C)CCCC(=O)O.COc1cc(CN)ccc1C.
What is the InChIKey of 5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine?
The InChIKey is HMTJHWLBBFOKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO.C8H16O2/c1-7-3-4-8(6-10)5-9(7)11-2;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 5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine?
5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine has a molecular weight of 295.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine is sourced from PubChem (CID 167496368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).