5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid

C15H24ClN3O2 — CID 107192613

IUPAC5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid
SMILESCC(C)N(CCNc1c(Cl)cc(N)cc1C(=O)O)C(C)C
InChIInChI=1S/C15H24ClN3O2/c1-9(2)19(10(3)4)6-5-18-14-12(15(20)21)7-11(17)8-13(14)16/h7-10,18H,5-6,17H2,1-4H3,(H,20,21)
InChIKeyWHQUAGKKYXDZNW-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.15
Rot. Bonds7

About 5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid

5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid (PubChem CID 107192613) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid
PubChem CID107192613
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC Name5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid
SMILESCC(C)N(CCNc1c(Cl)cc(N)cc1C(=O)O)C(C)C
InChIInChI=1S/C15H24ClN3O2/c1-9(2)19(10(3)4)6-5-18-14-12(15(20)21)7-11(17)8-13(14)16/h7-10,18H,5-6,17H2,1-4H3,(H,20,21)
InChIKeyWHQUAGKKYXDZNW-UHFFFAOYSA-N
XLogP3.15
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid
CID 107192488
5-amino-3-chloro-2-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106341908
5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid
CID 107195686
5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzamide
CID 107192487
5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid
CID 107196157
5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 107195173
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid
CID 107194827
5-amino-3-chloro-2-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzoic acid
CID 107195950
5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
CID 107194989
3,5-dichloro-2-(3-methylbutylamino)benzoic acid
CID 18803925
5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid
CID 107196039
5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid
CID 107196717

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid (CID 107192613) is 5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid is CC(C)N(CCNc1c(Cl)cc(N)cc1C(=O)O)C(C)C.
What is the InChIKey of 5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid?
The InChIKey is WHQUAGKKYXDZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O2/c1-9(2)19(10(3)4)6-5-18-14-12(15(20)21)7-11(17)8-13(14)16/h7-10,18H,5-6,17H2,1-4H3,(H,20,21).
What are the key properties of 5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid?
5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid has a molecular weight of 313.83 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid is sourced from PubChem (CID 107192613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).