2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid

C17H27NO4 — CID 69269674

IUPAC2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid
SMILESCOc1ccc(OC)c(CCCC(C)CC(CN)C(=O)O)c1
InChIInChI=1S/C17H27NO4/c1-12(9-14(11-18)17(19)20)5-4-6-13-10-15(21-2)7-8-16(13)22-3/h7-8,10,12,14H,4-6,9,11,18H2,1-3H3,(H,19,20)
InChIKeyMLEDZVLOFCLOSZ-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.71
Rot. Bonds10

About 2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid

2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid (PubChem CID 69269674) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid
PubChem CID69269674
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid
SMILESCOc1ccc(OC)c(CCCC(C)CC(CN)C(=O)O)c1
InChIInChI=1S/C17H27NO4/c1-12(9-14(11-18)17(19)20)5-4-6-13-10-15(21-2)7-8-16(13)22-3/h7-8,10,12,14H,4-6,9,11,18H2,1-3H3,(H,19,20)
InChIKeyMLEDZVLOFCLOSZ-UHFFFAOYSA-N
XLogP2.71
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid
CID 68733160
2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid
CID 69267988
2-(aminomethyl)-4-(2,4-dimethoxyphenyl)pentanoic acid
CID 69271867
2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid
CID 69266992
methyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate
CID 43148171
2-[(2,5-dimethoxyphenyl)methyl]pentanoic acid
CID 84752870
2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253559
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]propanamide;hydrochloride
CID 119279764
2-(3-fluoropropyl)-1,4-dimethoxybenzene
CID 83938230
2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid
CID 69268091
2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87761005
4-(2,5-dimethoxyphenyl)butanehydrazide
CID 116843562

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid?
The IUPAC name of 2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid (CID 69269674) is 2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid.
What is the SMILES notation for 2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid?
The canonical SMILES for 2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid is COc1ccc(OC)c(CCCC(C)CC(CN)C(=O)O)c1.
What is the InChIKey of 2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid?
The InChIKey is MLEDZVLOFCLOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-12(9-14(11-18)17(19)20)5-4-6-13-10-15(21-2)7-8-16(13)22-3/h7-8,10,12,14H,4-6,9,11,18H2,1-3H3,(H,19,20).
What are the key properties of 2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid?
2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid has a molecular weight of 309.41 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid is sourced from PubChem (CID 69269674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).