2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid

C16H25NO2 — CID 106490782

IUPAC2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid
SMILESCc1cccc(C(CN)(CCCC(C)C)C(=O)O)c1
InChIInChI=1S/C16H25NO2/c1-12(2)6-5-9-16(11-17,15(18)19)14-8-4-7-13(3)10-14/h4,7-8,10,12H,5-6,9,11,17H2,1-3H3,(H,18,19)
InChIKeyDJUWAEXHTPGFDY-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.10
Rot. Bonds7

About 2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid

2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid (PubChem CID 106490782) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid
PubChem CID106490782
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid
SMILESCc1cccc(C(CN)(CCCC(C)C)C(=O)O)c1
InChIInChI=1S/C16H25NO2/c1-12(2)6-5-9-16(11-17,15(18)19)14-8-4-7-13(3)10-14/h4,7-8,10,12H,5-6,9,11,17H2,1-3H3,(H,18,19)
InChIKeyDJUWAEXHTPGFDY-UHFFFAOYSA-N
XLogP3.10
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid
CID 106490768
2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid
CID 106490721
2-ethyl-6-methyl-2-phenylheptanoic acid
CID 83158043
methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate
CID 106509400
2-(aminomethyl)-2-(3-methylphenyl)-3-(5-methyl-3-pyridinyl)propanoic acid
CID 106490734
methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate
CID 106509370
2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid
CID 106490428
2-(aminomethyl)-5-hydroxy-2-(4-methylphenyl)pentanoic acid
CID 106509245
2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid
CID 107067078
2-(aminomethyl)-2-(4-methylphenyl)octanoic acid
CID 106509248
2-(aminomethyl)-5-methoxy-2-phenylpentanoic acid
CID 106489362
2-(aminomethyl)-2-(4-methylphenyl)nonanoic acid
CID 106509238

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid?
The IUPAC name of 2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid (CID 106490782) is 2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid.
What is the SMILES notation for 2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid?
The canonical SMILES for 2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid is Cc1cccc(C(CN)(CCCC(C)C)C(=O)O)c1.
What is the InChIKey of 2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid?
The InChIKey is DJUWAEXHTPGFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(2)6-5-9-16(11-17,15(18)19)14-8-4-7-13(3)10-14/h4,7-8,10,12H,5-6,9,11,17H2,1-3H3,(H,18,19).
What are the key properties of 2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid?
2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid is sourced from PubChem (CID 106490782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).