2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid

C14H19ClN2O3 — CID 115432260

IUPAC2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid
SMILESCCC(CC)(CN)C(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-3-14(4-2,8-16)13(20)17-11-7-9(15)5-6-10(11)12(18)19/h5-7H,3-4,8,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeySSCXYKWXJDAEKI-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.74
Rot. Bonds6

About 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid

2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid (PubChem CID 115432260) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid
PubChem CID115432260
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid
SMILESCCC(CC)(CN)C(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-3-14(4-2,8-16)13(20)17-11-7-9(15)5-6-10(11)12(18)19/h5-7H,3-4,8,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeySSCXYKWXJDAEKI-UHFFFAOYSA-N
XLogP2.74
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid
CID 115432269
4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid
CID 115432438
2-(aminomethyl)-N-(5-chloro-2-propoxyphenyl)-2-ethylbutanamide
CID 115431978
2-(aminomethyl)-N-(5-chloro-2-pyridinyl)-2-ethylbutanamide
CID 113308872
2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide
CID 62815380
5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid
CID 115432252
2-(aminomethyl)-2-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]butanamide
CID 63036682
5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid
CID 115432532
3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide
CID 115431791
N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide
CID 64915596
4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
CID 62692918
4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
CID 43170498

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid (CID 115432260) is 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid is CCC(CC)(CN)C(=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid?
The InChIKey is SSCXYKWXJDAEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-3-14(4-2,8-16)13(20)17-11-7-9(15)5-6-10(11)12(18)19/h5-7H,3-4,8,16H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid?
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 115432260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).