5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid

C15H23ClN2O2 — CID 107194462

IUPAC5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid
SMILESCC(C)CN(CC(C)C)c1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C15H23ClN2O2/c1-9(2)7-18(8-10(3)4)14-12(15(19)20)5-11(17)6-13(14)16/h5-6,9-10H,7-8,17H2,1-4H3,(H,19,20)
InChIKeyPYPQGVZNJOFRQA-UHFFFAOYSA-N
MW298.81 g/mol
LogP3.74
Rot. Bonds6

About 5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid

5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid (PubChem CID 107194462) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid.

Molecular Properties

Compound Name5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid
PubChem CID107194462
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid
SMILESCC(C)CN(CC(C)C)c1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C15H23ClN2O2/c1-9(2)7-18(8-10(3)4)14-12(15(19)20)5-11(17)6-13(14)16/h5-6,9-10H,7-8,17H2,1-4H3,(H,19,20)
InChIKeyPYPQGVZNJOFRQA-UHFFFAOYSA-N
XLogP3.74
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid
CID 107195327
5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid
CID 107195901
5-amino-2-[bis(2-methylpropyl)amino]benzoic acid
CID 61376744
2,6-dichloro-1-N-[2-(dimethylamino)ethyl]-1-N-(2-methylpropyl)benzene-1,4-diamine
CID 106890203
5-amino-3-chloro-2-[2-hydroxypropyl(methyl)amino]benzamide
CID 107195645
5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
CID 107194989
2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid
CID 55009627
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid
CID 107194827
5-amino-3-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
CID 107195913
5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid
CID 107198842
5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid
CID 107192613
5-amino-3-chloro-2-[ethyl(2-hydroxyethyl)amino]benzamide
CID 107194374

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid?
The IUPAC name of 5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid (CID 107194462) is 5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid.
What is the SMILES notation for 5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid?
The canonical SMILES for 5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid is CC(C)CN(CC(C)C)c1c(Cl)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid?
The InChIKey is PYPQGVZNJOFRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-9(2)7-18(8-10(3)4)14-12(15(19)20)5-11(17)6-13(14)16/h5-6,9-10H,7-8,17H2,1-4H3,(H,19,20).
What are the key properties of 5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid?
5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid has a molecular weight of 298.81 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid is sourced from PubChem (CID 107194462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).