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

C15H23ClN2O2 — CID 62945606

IUPAC2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid
SMILESCC(C)N(C)CCCCNc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C15H23ClN2O2/c1-11(2)18(3)9-5-4-8-17-12-6-7-13(15(19)20)14(16)10-12/h6-7,10-11,17H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyWJICJKHXACEQJS-UHFFFAOYSA-N
MW298.81 g/mol
LogP3.57
Rot. Bonds8

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

2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid (PubChem CID 62945606) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid
PubChem CID62945606
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid
SMILESCC(C)N(C)CCCCNc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C15H23ClN2O2/c1-11(2)18(3)9-5-4-8-17-12-6-7-13(15(19)20)14(16)10-12/h6-7,10-11,17H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyWJICJKHXACEQJS-UHFFFAOYSA-N
XLogP3.57
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 53.57
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-[3-(diethylamino)propylamino]benzoic acid
CID 55151863
3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid
CID 102822571
6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid
CID 63380062
2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid
CID 63963389
methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate
CID 106039570
2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 61429324
2-chloro-4-(prop-2-enylamino)benzoic acid
CID 62945583
2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid
CID 62945460
4-(butylamino)-2-hydroxybenzoic acid;sulfuric acid
CID 68720617
2-chloro-4-[2-(4-hydroxyphenyl)ethylamino]benzoic acid
CID 62945453
4-(dodecylamino)-2-hydroxybenzoic acid
CID 150878020
N'-methyl-N-naphthalen-2-yl-N'-propan-2-ylpropane-1,3-diamine
CID 106048462

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid (CID 62945606) is 2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid is CC(C)N(C)CCCCNc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid?
The InChIKey is WJICJKHXACEQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-11(2)18(3)9-5-4-8-17-12-6-7-13(15(19)20)14(16)10-12/h6-7,10-11,17H,4-5,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid?
2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid has a molecular weight of 298.81 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid is sourced from PubChem (CID 62945606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).