2-(hexan-3-ylamino)benzoic acid

C13H19NO2 — CID 62230532

IUPAC2-(hexan-3-ylamino)benzoic acid
SMILESCCCC(CC)Nc1ccccc1C(=O)O
InChIInChI=1S/C13H19NO2/c1-3-7-10(4-2)14-12-9-6-5-8-11(12)13(15)16/h5-6,8-10,14H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyLZGJOYWCEGXHQJ-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.38
Rot. Bonds6

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

2-(hexan-3-ylamino)benzoic acid (PubChem CID 62230532) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(hexan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2-(hexan-3-ylamino)benzoic acid
PubChem CID62230532
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-(hexan-3-ylamino)benzoic acid
SMILESCCCC(CC)Nc1ccccc1C(=O)O
InChIInChI=1S/C13H19NO2/c1-3-7-10(4-2)14-12-9-6-5-8-11(12)13(15)16/h5-6,8-10,14H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyLZGJOYWCEGXHQJ-UHFFFAOYSA-N
XLogP3.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(pentan-3-ylamino)benzoic acid
CID 43139564
2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid
CID 139801207
2-amino-3-(hexan-3-ylamino)benzoic acid
CID 115545796
2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid
CID 143542706
2-(butan-2-ylamino)benzoic acid
CID 19609454
2-(1-hydroxypropylamino)benzoic acid
CID 19907036
2-(octan-3-ylamino)benzamide
CID 151964869
2-chloro-N-hexan-3-ylaniline
CID 91251146
2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid
CID 113333048
2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232672
N-[3-(hexan-3-ylamino)-2-methylphenyl]propanamide
CID 103930833
2-(3-hydroxybutan-2-ylamino)benzoic acid
CID 131071288

Frequently Asked Questions

What is the IUPAC name of 2-(hexan-3-ylamino)benzoic acid?
The IUPAC name of 2-(hexan-3-ylamino)benzoic acid (CID 62230532) is 2-(hexan-3-ylamino)benzoic acid.
What is the SMILES notation for 2-(hexan-3-ylamino)benzoic acid?
The canonical SMILES for 2-(hexan-3-ylamino)benzoic acid is CCCC(CC)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(hexan-3-ylamino)benzoic acid?
The InChIKey is LZGJOYWCEGXHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-7-10(4-2)14-12-9-6-5-8-11(12)13(15)16/h5-6,8-10,14H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(hexan-3-ylamino)benzoic acid?
2-(hexan-3-ylamino)benzoic acid has a molecular weight of 221.30 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexan-3-ylamino)benzoic acid is sourced from PubChem (CID 62230532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).