5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid

C14H22ClN3O2 — CID 107194989

IUPAC5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
SMILESCC(C)C(CN(C)C)Nc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C14H22ClN3O2/c1-8(2)12(7-18(3)4)17-13-10(14(19)20)5-9(16)6-11(13)15/h5-6,8,12,17H,7,16H2,1-4H3,(H,19,20)
InChIKeyCWVAYEQEGHVZNI-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.62
Rot. Bonds6

About 5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid

5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid (PubChem CID 107194989) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
PubChem CID107194989
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
SMILESCC(C)C(CN(C)C)Nc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C14H22ClN3O2/c1-8(2)12(7-18(3)4)17-13-10(14(19)20)5-9(16)6-11(13)15/h5-6,8,12,17H,7,16H2,1-4H3,(H,19,20)
InChIKeyCWVAYEQEGHVZNI-UHFFFAOYSA-N
XLogP2.62
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid with MolForge

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Related Compounds

5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 107195173
5-amino-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
CID 61478628
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid
CID 107194827
5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid
CID 107192488
5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid
CID 107196717
5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid
CID 107192613
2-(4-amino-2,6-dichloroanilino)-3-methylbutan-1-ol
CID 106890570
5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid
CID 107195686
5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid
CID 107196039
5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid
CID 106028465
5-amino-3-chloro-2-(1-cyclohexylethylamino)benzoic acid
CID 107195657
5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid
CID 107194462

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid (CID 107194989) is 5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid is CC(C)C(CN(C)C)Nc1c(Cl)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid?
The InChIKey is CWVAYEQEGHVZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-8(2)12(7-18(3)4)17-13-10(14(19)20)5-9(16)6-11(13)15/h5-6,8,12,17H,7,16H2,1-4H3,(H,19,20).
What are the key properties of 5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid?
5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid has a molecular weight of 299.80 g/mol, XLogP of 2.62, 6 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-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid is sourced from PubChem (CID 107194989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).