2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid

C13H17ClN2O3 — CID 81079723

IUPAC2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid
SMILESCCC(CN)CC(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-2-8(7-15)6-11(17)16-10-5-3-4-9(14)12(10)13(18)19/h3-5,8H,2,6-7,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyWHSFDSBVBNRRIP-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.35
Rot. Bonds6

About 2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid

2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid (PubChem CID 81079723) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid.

Molecular Properties

Compound Name2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid
PubChem CID81079723
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid
SMILESCCC(CN)CC(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-2-8(7-15)6-11(17)16-10-5-3-4-9(14)12(10)13(18)19/h3-5,8H,2,6-7,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyWHSFDSBVBNRRIP-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-N-(2-hydroxyphenyl)pentanamide
CID 81080185
3-(aminomethyl)-N-(2-fluoro-3-methylphenyl)pentanamide
CID 114254689
2-chloro-6-(pentanoylamino)benzoic acid
CID 55231346
2-(4-aminobutanoylamino)-6-chlorobenzoic acid
CID 63722595
3-(aminomethyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]pentanamide
CID 81070411
2-chloro-6-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 63724953
2-(6-aminohexanoylamino)-6-chlorobenzoic acid
CID 63724633
4-(aminomethyl)-N-(3-chloro-2-methylphenyl)hexanamide
CID 112517479
3-(aminomethyl)-N-[2-(trifluoromethyl)phenyl]pentanamide
CID 81071261
2-chloro-6-(3-ethoxypropanoylamino)benzoic acid
CID 63724109
2-chloro-6-[[2-(4-chlorophenyl)acetyl]amino]benzoic acid
CID 63724266
3-(aminomethyl)-N-[2-(difluoromethoxy)phenyl]pentanamide
CID 81070791

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid?
The IUPAC name of 2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid (CID 81079723) is 2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid.
What is the SMILES notation for 2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid?
The canonical SMILES for 2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid is CCC(CN)CC(=O)Nc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid?
The InChIKey is WHSFDSBVBNRRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-2-8(7-15)6-11(17)16-10-5-3-4-9(14)12(10)13(18)19/h3-5,8H,2,6-7,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid?
2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid is sourced from PubChem (CID 81079723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).