2-(pentan-3-ylamino)benzoic acid

C12H17NO2 — CID 43139564

IUPAC2-(pentan-3-ylamino)benzoic acid
SMILESCCC(CC)Nc1ccccc1C(=O)O
InChIInChI=1S/C12H17NO2/c1-3-9(4-2)13-11-8-6-5-7-10(11)12(14)15/h5-9,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyFXIRVBKZANESLR-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.99
Rot. Bonds5

About 2-(pentan-3-ylamino)benzoic acid

2-(pentan-3-ylamino)benzoic acid (PubChem CID 43139564) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(pentan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2-(pentan-3-ylamino)benzoic acid
PubChem CID43139564
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-(pentan-3-ylamino)benzoic acid
SMILESCCC(CC)Nc1ccccc1C(=O)O
InChIInChI=1S/C12H17NO2/c1-3-9(4-2)13-11-8-6-5-7-10(11)12(14)15/h5-9,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyFXIRVBKZANESLR-UHFFFAOYSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(hexan-3-ylamino)benzoic acid
CID 62230532
2-(butan-2-ylamino)benzoic acid
CID 19609454
2-(1-hydroxypropylamino)benzoic acid
CID 19907036
2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid
CID 143542706
2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid
CID 139801207
5-amino-2-(pentan-3-ylamino)benzoic acid
CID 60989133
2-amino-3-(hexan-3-ylamino)benzoic acid
CID 115545796
2-(3-hydroxybutan-2-ylamino)benzoic acid
CID 131071288
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid
CID 79250086
2-(3-hydroxypentan-3-ylamino)benzoic acid
CID 175069795
2-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477999
2-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoic acid
CID 62231703

Frequently Asked Questions

What is the IUPAC name of 2-(pentan-3-ylamino)benzoic acid?
The IUPAC name of 2-(pentan-3-ylamino)benzoic acid (CID 43139564) is 2-(pentan-3-ylamino)benzoic acid.
What is the SMILES notation for 2-(pentan-3-ylamino)benzoic acid?
The canonical SMILES for 2-(pentan-3-ylamino)benzoic acid is CCC(CC)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(pentan-3-ylamino)benzoic acid?
The InChIKey is FXIRVBKZANESLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-9(4-2)13-11-8-6-5-7-10(11)12(14)15/h5-9,13H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-(pentan-3-ylamino)benzoic acid?
2-(pentan-3-ylamino)benzoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentan-3-ylamino)benzoic acid is sourced from PubChem (CID 43139564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).