2-[butyl(methyl)amino]-2-(3-propan-2-yloxyphenyl)acetic acid

C16H25NO3 — CID 84748524

IUPAC2-[butyl(methyl)amino]-2-(3-propan-2-yloxyphenyl)acetic acid
SMILESCCCCN(C)C(C(=O)O)c1cccc(OC(C)C)c1
InChIInChI=1S/C16H25NO3/c1-5-6-10-17(4)15(16(18)19)13-8-7-9-14(11-13)20-12(2)3/h7-9,11-12,15H,5-6,10H2,1-4H3,(H,18,19)
InChIKeyPOBLUSOVDCJOTG-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.33
Rot. Bonds8

About 2-[butyl(methyl)amino]-2-(3-propan-2-yloxyphenyl)acetic acid

2-[butyl(methyl)amino]-2-(3-propan-2-yloxyphenyl)acetic acid (PubChem CID 84748524) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-2-(3-propan-2-yloxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-2-(3-propan-2-yloxyphenyl)acetic acid
PubChem CID84748524
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-[butyl(methyl)amino]-2-(3-propan-2-yloxyphenyl)acetic acid
SMILESCCCCN(C)C(C(=O)O)c1cccc(OC(C)C)c1
InChIInChI=1S/C16H25NO3/c1-5-6-10-17(4)15(16(18)19)13-8-7-9-14(11-13)20-12(2)3/h7-9,11-12,15H,5-6,10H2,1-4H3,(H,18,19)
InChIKeyPOBLUSOVDCJOTG-UHFFFAOYSA-N
XLogP3.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-propan-2-yloxyphenyl)propanoic acid
CID 67024169
2-(dipropylamino)-2-(3-methoxyphenyl)acetic acid
CID 84746584
1-(3-propan-2-yloxyphenyl)pentan-1-amine
CID 79016250
2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-(4-propan-2-yloxyphenyl)acetic acid
CID 46993828
2-[butyl(methyl)amino]-2-(2-methoxyphenyl)acetic acid
CID 84746496
(2R)-2-(3-ethoxyphenyl)-2-[methyl(2-morpholin-4-ylethyl)amino]acetic acid
CID 97207749
2-(3-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 134714258
N-[1-(3-propan-2-yloxyphenyl)ethyl]pentan-1-amine
CID 43694615
2-[butyl(ethyl)amino]-2-(3-fluorophenyl)acetic acid
CID 84747268
N-butyl-3-(3-methoxyphenyl)-N-methylbutanamide
CID 110675714
(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098
ethyl 2-(methylamino)-2-(3-propan-2-yloxyphenyl)acetate
CID 61212076

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-2-(3-propan-2-yloxyphenyl)acetic acid?
The IUPAC name of 2-[butyl(methyl)amino]-2-(3-propan-2-yloxyphenyl)acetic acid (CID 84748524) is 2-[butyl(methyl)amino]-2-(3-propan-2-yloxyphenyl)acetic acid.
What is the SMILES notation for 2-[butyl(methyl)amino]-2-(3-propan-2-yloxyphenyl)acetic acid?
The canonical SMILES for 2-[butyl(methyl)amino]-2-(3-propan-2-yloxyphenyl)acetic acid is CCCCN(C)C(C(=O)O)c1cccc(OC(C)C)c1.
What is the InChIKey of 2-[butyl(methyl)amino]-2-(3-propan-2-yloxyphenyl)acetic acid?
The InChIKey is POBLUSOVDCJOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-6-10-17(4)15(16(18)19)13-8-7-9-14(11-13)20-12(2)3/h7-9,11-12,15H,5-6,10H2,1-4H3,(H,18,19).
What are the key properties of 2-[butyl(methyl)amino]-2-(3-propan-2-yloxyphenyl)acetic acid?
2-[butyl(methyl)amino]-2-(3-propan-2-yloxyphenyl)acetic acid has a molecular weight of 279.38 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-2-(3-propan-2-yloxyphenyl)acetic acid is sourced from PubChem (CID 84748524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).