2-[4-[(3-methylpentan-3-ylamino)methyl]phenyl]acetic acid

C15H23NO2 — CID 106330128

IUPAC2-[4-[(3-methylpentan-3-ylamino)methyl]phenyl]acetic acid
SMILESCCC(C)(CC)NCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-4-15(3,5-2)16-11-13-8-6-12(7-9-13)10-14(17)18/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyADBQUWIBUIZQEZ-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.98
Rot. Bonds7

About 2-[4-[(3-methylpentan-3-ylamino)methyl]phenyl]acetic acid

2-[4-[(3-methylpentan-3-ylamino)methyl]phenyl]acetic acid (PubChem CID 106330128) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-[4-[(3-methylpentan-3-ylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-methylpentan-3-ylamino)methyl]phenyl]acetic acid
PubChem CID106330128
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-[4-[(3-methylpentan-3-ylamino)methyl]phenyl]acetic acid
SMILESCCC(C)(CC)NCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-4-15(3,5-2)16-11-13-8-6-12(7-9-13)10-14(17)18/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyADBQUWIBUIZQEZ-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]phenyl]acetic acid
CID 103261398
[4-[(3-methylpentan-3-ylamino)methyl]phenyl]methanol
CID 103947270
2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid
CID 106330639
N-[(4-iodophenyl)methyl]-3-methylpentan-3-amine
CID 106328638
2-[4-(propylaminomethyl)phenyl]acetic acid
CID 103235096
3-methyl-N-[(4-propan-2-ylphenyl)methyl]pentan-3-amine
CID 106328140
N-[4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]phenyl]acetamide
CID 103768915
2-[(4-ethylphenyl)methylamino]-2-methylbutanoic acid
CID 79801788
2-[4-[(2,6-dimethylanilino)methyl]phenyl]acetic acid
CID 103247796
2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid
CID 103262777
2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]acetic acid
CID 103268485
2-[(4-ethoxyphenyl)methylamino]-2-methylpropanoic acid
CID 65263874

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylpentan-3-ylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-methylpentan-3-ylamino)methyl]phenyl]acetic acid (CID 106330128) is 2-[4-[(3-methylpentan-3-ylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-methylpentan-3-ylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-methylpentan-3-ylamino)methyl]phenyl]acetic acid is CCC(C)(CC)NCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(3-methylpentan-3-ylamino)methyl]phenyl]acetic acid?
The InChIKey is ADBQUWIBUIZQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-15(3,5-2)16-11-13-8-6-12(7-9-13)10-14(17)18/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-[(3-methylpentan-3-ylamino)methyl]phenyl]acetic acid?
2-[4-[(3-methylpentan-3-ylamino)methyl]phenyl]acetic acid has a molecular weight of 249.35 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylpentan-3-ylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 106330128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).