3-(5-aminohexanoylamino)-4-chlorobenzoic acid

C13H17ClN2O3 — CID 82852012

IUPAC3-(5-aminohexanoylamino)-4-chlorobenzoic acid
SMILESCC(N)CCCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-8(15)3-2-4-12(17)16-11-7-9(13(18)19)5-6-10(11)14/h5-8H,2-4,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyXBQKFCBTOOQWKS-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.49
Rot. Bonds6

About 3-(5-aminohexanoylamino)-4-chlorobenzoic acid

3-(5-aminohexanoylamino)-4-chlorobenzoic acid (PubChem CID 82852012) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-(5-aminohexanoylamino)-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-(5-aminohexanoylamino)-4-chlorobenzoic acid
PubChem CID82852012
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-(5-aminohexanoylamino)-4-chlorobenzoic acid
SMILESCC(N)CCCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-8(15)3-2-4-12(17)16-11-7-9(13(18)19)5-6-10(11)14/h5-8H,2-4,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyXBQKFCBTOOQWKS-UHFFFAOYSA-N
XLogP2.49
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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5-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
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4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid
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5-amino-N-(4-chloro-2,5-dimethoxyphenyl)hexanamide
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3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
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4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid
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4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
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3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(5-aminohexanoylamino)-4-chlorobenzoic acid?
The IUPAC name of 3-(5-aminohexanoylamino)-4-chlorobenzoic acid (CID 82852012) is 3-(5-aminohexanoylamino)-4-chlorobenzoic acid.
What is the SMILES notation for 3-(5-aminohexanoylamino)-4-chlorobenzoic acid?
The canonical SMILES for 3-(5-aminohexanoylamino)-4-chlorobenzoic acid is CC(N)CCCC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-(5-aminohexanoylamino)-4-chlorobenzoic acid?
The InChIKey is XBQKFCBTOOQWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8(15)3-2-4-12(17)16-11-7-9(13(18)19)5-6-10(11)14/h5-8H,2-4,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-(5-aminohexanoylamino)-4-chlorobenzoic acid?
3-(5-aminohexanoylamino)-4-chlorobenzoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-aminohexanoylamino)-4-chlorobenzoic acid is sourced from PubChem (CID 82852012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).