5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid

C14H21ClN2O2 — CID 107195327

IUPAC5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid
SMILESCC(C)CC(C)N(C)c1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C14H21ClN2O2/c1-8(2)5-9(3)17(4)13-11(14(18)19)6-10(16)7-12(13)15/h6-9H,5,16H2,1-4H3,(H,18,19)
InChIKeyUAPNKKPQHQEKDN-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.49
Rot. Bonds5

About 5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid

5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid (PubChem CID 107195327) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid
PubChem CID107195327
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid
SMILESCC(C)CC(C)N(C)c1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C14H21ClN2O2/c1-8(2)5-9(3)17(4)13-11(14(18)19)6-10(16)7-12(13)15/h6-9H,5,16H2,1-4H3,(H,18,19)
InChIKeyUAPNKKPQHQEKDN-UHFFFAOYSA-N
XLogP3.49
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid
CID 107194462
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid
CID 107194827
5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 107193614
5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid
CID 107195901
2-amino-5-[methyl(4-methylpentan-2-yl)amino]pyridine-4-carboxylic acid
CID 114194989
5-amino-3-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
CID 107195913
5-amino-3-chloro-2-[2-hydroxypropyl(methyl)amino]benzamide
CID 107195645
5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
CID 107194590
5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
CID 107194989
5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 107195173
ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate
CID 107197294
5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid
CID 107195686

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid (CID 107195327) is 5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid is CC(C)CC(C)N(C)c1c(Cl)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid?
The InChIKey is UAPNKKPQHQEKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-8(2)5-9(3)17(4)13-11(14(18)19)6-10(16)7-12(13)15/h6-9H,5,16H2,1-4H3,(H,18,19).
What are the key properties of 5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid?
5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid has a molecular weight of 284.79 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid is sourced from PubChem (CID 107195327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).