2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid

C16H25NO2 — CID 103252197

IUPAC2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid
SMILESCC(C)CCC(C)NCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-12(2)4-5-13(3)17-11-15-8-6-14(7-9-15)10-16(18)19/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyFFUVYPCCRKJBBT-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.23
Rot. Bonds8

About 2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid

2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid (PubChem CID 103252197) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid
PubChem CID103252197
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid
SMILESCC(C)CCC(C)NCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-12(2)4-5-13(3)17-11-15-8-6-14(7-9-15)10-16(18)19/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyFFUVYPCCRKJBBT-UHFFFAOYSA-N
XLogP3.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-5-methylhexan-2-amine
CID 43177530
2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid
CID 103246843
N-[(4-iodophenyl)methyl]-5-methylhexan-2-amine
CID 65479220
2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid
CID 103265798
2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid
CID 103247237
2-[(5-methylhexan-2-ylamino)methyl]benzoic acid
CID 103252215
2-[4-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid
CID 103267723
2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid
CID 103262777
2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid
CID 103257154
2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid
CID 103258913
3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid
CID 107230789
2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid
CID 114148480

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid (CID 103252197) is 2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid is CC(C)CCC(C)NCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid?
The InChIKey is FFUVYPCCRKJBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(2)4-5-13(3)17-11-15-8-6-14(7-9-15)10-16(18)19/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid?
2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid has a molecular weight of 263.38 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 103252197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).