4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-2,3-difluorobenzoic acid

C14H20F2N2O2 — CID 115310285

IUPAC4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-2,3-difluorobenzoic acid
SMILESCC(C)CC(C)(CN)Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C14H20F2N2O2/c1-8(2)6-14(3,7-17)18-10-5-4-9(13(19)20)11(15)12(10)16/h4-5,8,18H,6-7,17H2,1-3H3,(H,19,20)
InChIKeyJVPQRUFMDZMDRW-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.84
Rot. Bonds6

About 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-2,3-difluorobenzoic acid

4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-2,3-difluorobenzoic acid (PubChem CID 115310285) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-2,3-difluorobenzoic acid
PubChem CID115310285
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Name4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-2,3-difluorobenzoic acid
SMILESCC(C)CC(C)(CN)Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C14H20F2N2O2/c1-8(2)6-14(3,7-17)18-10-5-4-9(13(19)20)11(15)12(10)16/h4-5,8,18H,6-7,17H2,1-3H3,(H,19,20)
InChIKeyJVPQRUFMDZMDRW-UHFFFAOYSA-N
XLogP2.84
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144082
2-[(1-amino-2,4-dimethylpentan-2-yl)amino]-5-bromobenzamide
CID 114894172
methyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate
CID 115310836
2-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dimethylpentane-1,2-diamine
CID 107303842
2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid
CID 113282671
2-[(1-amino-2,4-dimethylpentan-2-yl)amino]-5-nitrobenzamide
CID 115310146
4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid
CID 79837706
2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine
CID 107527946
4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid
CID 79840871
2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83187633
4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid
CID 81093298
2-[(1-amino-2,4-dimethylpentan-2-yl)amino]-6-chlorobenzamide
CID 115310251

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-2,3-difluorobenzoic acid (CID 115310285) is 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-2,3-difluorobenzoic acid is CC(C)CC(C)(CN)Nc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-2,3-difluorobenzoic acid?
The InChIKey is JVPQRUFMDZMDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-8(2)6-14(3,7-17)18-10-5-4-9(13(19)20)11(15)12(10)16/h4-5,8,18H,6-7,17H2,1-3H3,(H,19,20).
What are the key properties of 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-2,3-difluorobenzoic acid?
4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-2,3-difluorobenzoic acid has a molecular weight of 286.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 115310285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).