2-[3-(2,4,4-trimethylpentan-2-yl)anilino]acetic acid

C16H25NO2 — CID 151329473

IUPAC2-[3-(2,4,4-trimethylpentan-2-yl)anilino]acetic acid
SMILESCC(C)(C)CC(C)(C)c1cccc(NCC(=O)O)c1
InChIInChI=1S/C16H25NO2/c1-15(2,3)11-16(4,5)12-7-6-8-13(9-12)17-10-14(18)19/h6-9,17H,10-11H2,1-5H3,(H,18,19)
InChIKeyOIDMHCPWVBOGIV-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.90
Rot. Bonds5

About 2-[3-(2,4,4-trimethylpentan-2-yl)anilino]acetic acid

2-[3-(2,4,4-trimethylpentan-2-yl)anilino]acetic acid (PubChem CID 151329473) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[3-(2,4,4-trimethylpentan-2-yl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-(2,4,4-trimethylpentan-2-yl)anilino]acetic acid
PubChem CID151329473
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[3-(2,4,4-trimethylpentan-2-yl)anilino]acetic acid
SMILESCC(C)(C)CC(C)(C)c1cccc(NCC(=O)O)c1
InChIInChI=1S/C16H25NO2/c1-15(2,3)11-16(4,5)12-7-6-8-13(9-12)17-10-14(18)19/h6-9,17H,10-11H2,1-5H3,(H,18,19)
InChIKeyOIDMHCPWVBOGIV-UHFFFAOYSA-N
XLogP3.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-tert-butylanilino)acetamide
CID 59090676
2-anilinoacetic acid;hydrazine
CID 67393863
CID 158792811
CID 158792811
potassium;sodium;2-anilinoacetic acid;hydride
CID 174390322
2-methyl-N-[[3-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]prop-2-enamide
CID 174829434
2-(3-butan-2-yloxyanilino)acetic acid
CID 62328764
2-anilinoacetic acid;formic acid
CID 174518720
N,N-diethyl-2-[3-(trifluoromethyl)anilino]acetamide
CID 28571798
2-(carboxymethylamino)benzoic acid;3-(carboxymethylamino)benzoic acid
CID 70207742
N-(3-methylphenyl)-2-sulfanyl-5-(2,4,4-trimethylpentan-2-yl)benzamide
CID 54499722
methanamine;methane;2,4,4-trimethylpentan-2-ylbenzene
CID 144516441
N-(3-methylphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 7409922

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4,4-trimethylpentan-2-yl)anilino]acetic acid?
The IUPAC name of 2-[3-(2,4,4-trimethylpentan-2-yl)anilino]acetic acid (CID 151329473) is 2-[3-(2,4,4-trimethylpentan-2-yl)anilino]acetic acid.
What is the SMILES notation for 2-[3-(2,4,4-trimethylpentan-2-yl)anilino]acetic acid?
The canonical SMILES for 2-[3-(2,4,4-trimethylpentan-2-yl)anilino]acetic acid is CC(C)(C)CC(C)(C)c1cccc(NCC(=O)O)c1.
What is the InChIKey of 2-[3-(2,4,4-trimethylpentan-2-yl)anilino]acetic acid?
The InChIKey is OIDMHCPWVBOGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-15(2,3)11-16(4,5)12-7-6-8-13(9-12)17-10-14(18)19/h6-9,17H,10-11H2,1-5H3,(H,18,19).
What are the key properties of 2-[3-(2,4,4-trimethylpentan-2-yl)anilino]acetic acid?
2-[3-(2,4,4-trimethylpentan-2-yl)anilino]acetic acid has a molecular weight of 263.38 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4,4-trimethylpentan-2-yl)anilino]acetic acid is sourced from PubChem (CID 151329473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).