3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid

C14H21NO2 — CID 167950641

IUPAC3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid
SMILESCC(C)C(C)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO2/c1-10(2)11(3)15-8-7-12-5-4-6-13(9-12)14(16)17/h4-6,9-11,15H,7-8H2,1-3H3,(H,16,17)
InChIKeySVDJQFVYJQXANK-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.56
Rot. Bonds6

About 3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid

3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid (PubChem CID 167950641) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid
PubChem CID167950641
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid
SMILESCC(C)C(C)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO2/c1-10(2)11(3)15-8-7-12-5-4-6-13(9-12)14(16)17/h4-6,9-11,15H,7-8H2,1-3H3,(H,16,17)
InChIKeySVDJQFVYJQXANK-UHFFFAOYSA-N
XLogP2.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 63794615
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-methyl-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 62312988
3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid
CID 166290393
3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid
CID 63795289
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[2-(carboxymethylamino)ethyl]benzoic acid
CID 177277751
3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 103256513
3-(2-bromopropyl)benzoic acid
CID 174573518
3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid
CID 63794758
3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid
CID 63794928
3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid
CID 63795309

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid?
The IUPAC name of 3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid (CID 167950641) is 3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid is CC(C)C(C)NCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid?
The InChIKey is SVDJQFVYJQXANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(2)11(3)15-8-7-12-5-4-6-13(9-12)14(16)17/h4-6,9-11,15H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid?
3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid is sourced from PubChem (CID 167950641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).