3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid

C15H24N2O2 — CID 102822571

IUPAC3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid
SMILESCC(C)N(C)CCCCNc1cccc(C(=O)O)c1
InChIInChI=1S/C15H24N2O2/c1-12(2)17(3)10-5-4-9-16-14-8-6-7-13(11-14)15(18)19/h6-8,11-12,16H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyRLJNLFKITYPJSP-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.92
Rot. Bonds8

About 3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid

3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid (PubChem CID 102822571) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid.

Molecular Properties

Compound Name3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid
PubChem CID102822571
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid
SMILESCC(C)N(C)CCCCNc1cccc(C(=O)O)c1
InChIInChI=1S/C15H24N2O2/c1-12(2)17(3)10-5-4-9-16-14-8-6-7-13(11-14)15(18)19/h6-8,11-12,16H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyRLJNLFKITYPJSP-UHFFFAOYSA-N
XLogP2.92
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid
CID 62945606
3-(5-hydroxypentylamino)benzoic acid
CID 107319684
3-(3-hydroxybutylamino)benzoic acid
CID 102823082
3-[2-(dimethylsulfamoyl)ethylamino]benzoic acid
CID 106342831
3-(3-phenoxypropylamino)benzoic acid
CID 82096044
3-[(3-methoxy-3-methylbutyl)amino]benzoic acid
CID 106675116
3-(2-ethoxyethylamino)benzoic acid
CID 102822375
3-(3-methylsulfinylbutylamino)benzoic acid
CID 102823395
2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106034983
3-[3-(2-chloroethylsulfonyl)propylamino]benzoic acid
CID 54086500
3-(2-methylsulfinylethylamino)benzoic acid
CID 102823367
3-(2-phenylethylamino)benzoic acid
CID 43139401

Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid?
The IUPAC name of 3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid (CID 102822571) is 3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid.
What is the SMILES notation for 3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid?
The canonical SMILES for 3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid is CC(C)N(C)CCCCNc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid?
The InChIKey is RLJNLFKITYPJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-12(2)17(3)10-5-4-9-16-14-8-6-7-13(11-14)15(18)19/h6-8,11-12,16H,4-5,9-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid?
3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid has a molecular weight of 264.37 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid is sourced from PubChem (CID 102822571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).