5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid

C13H20ClN3O2 — CID 107195173

IUPAC5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid
SMILESCC(CCN(C)C)Nc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C13H20ClN3O2/c1-8(4-5-17(2)3)16-12-10(13(18)19)6-9(15)7-11(12)14/h6-8,16H,4-5,15H2,1-3H3,(H,18,19)
InChIKeyNBNMGOXSOSKFCE-UHFFFAOYSA-N
MW285.78 g/mol
LogP2.37
Rot. Bonds6

About 5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid

5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid (PubChem CID 107195173) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid
PubChem CID107195173
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid
SMILESCC(CCN(C)C)Nc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C13H20ClN3O2/c1-8(4-5-17(2)3)16-12-10(13(18)19)6-9(15)7-11(12)14/h6-8,16H,4-5,15H2,1-3H3,(H,18,19)
InChIKeyNBNMGOXSOSKFCE-UHFFFAOYSA-N
XLogP2.37
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 52.37
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-(4-methylsulfanylbutan-2-ylamino)benzoic acid
CID 107196717
5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
CID 107194989
5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid
CID 107192488
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid
CID 107194827
5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid
CID 107192613
5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid
CID 106028465
3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 63087477
5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide
CID 107196840
ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate
CID 107195614
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-(1-cyclohexylethylamino)benzoic acid
CID 107195657

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid (CID 107195173) is 5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid is CC(CCN(C)C)Nc1c(Cl)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid?
The InChIKey is NBNMGOXSOSKFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-8(4-5-17(2)3)16-12-10(13(18)19)6-9(15)7-11(12)14/h6-8,16H,4-5,15H2,1-3H3,(H,18,19).
What are the key properties of 5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid?
5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid has a molecular weight of 285.78 g/mol, XLogP of 2.37, 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-[4-(dimethylamino)butan-2-ylamino]benzoic acid is sourced from PubChem (CID 107195173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).