4-amino-3-[bis(3-methylbutyl)amino]benzoic acid

C17H28N2O2 — CID 107870735

IUPAC4-amino-3-[bis(3-methylbutyl)amino]benzoic acid
SMILESCC(C)CCN(CCC(C)C)c1cc(C(=O)O)ccc1N
InChIInChI=1S/C17H28N2O2/c1-12(2)7-9-19(10-8-13(3)4)16-11-14(17(20)21)5-6-15(16)18/h5-6,11-13H,7-10,18H2,1-4H3,(H,20,21)
InChIKeySLQPTFOBTMZGME-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.87
Rot. Bonds8

About 4-amino-3-[bis(3-methylbutyl)amino]benzoic acid

4-amino-3-[bis(3-methylbutyl)amino]benzoic acid (PubChem CID 107870735) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 4-amino-3-[bis(3-methylbutyl)amino]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[bis(3-methylbutyl)amino]benzoic acid
PubChem CID107870735
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name4-amino-3-[bis(3-methylbutyl)amino]benzoic acid
SMILESCC(C)CCN(CCC(C)C)c1cc(C(=O)O)ccc1N
InChIInChI=1S/C17H28N2O2/c1-12(2)7-9-19(10-8-13(3)4)16-11-14(17(20)21)5-6-15(16)18/h5-6,11-13H,7-10,18H2,1-4H3,(H,20,21)
InChIKeySLQPTFOBTMZGME-UHFFFAOYSA-N
XLogP3.87
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[bis(3-methylbutyl)amino]benzoic acid?
The IUPAC name of 4-amino-3-[bis(3-methylbutyl)amino]benzoic acid (CID 107870735) is 4-amino-3-[bis(3-methylbutyl)amino]benzoic acid.
What is the SMILES notation for 4-amino-3-[bis(3-methylbutyl)amino]benzoic acid?
The canonical SMILES for 4-amino-3-[bis(3-methylbutyl)amino]benzoic acid is CC(C)CCN(CCC(C)C)c1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-[bis(3-methylbutyl)amino]benzoic acid?
The InChIKey is SLQPTFOBTMZGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-12(2)7-9-19(10-8-13(3)4)16-11-14(17(20)21)5-6-15(16)18/h5-6,11-13H,7-10,18H2,1-4H3,(H,20,21).
What are the key properties of 4-amino-3-[bis(3-methylbutyl)amino]benzoic acid?
4-amino-3-[bis(3-methylbutyl)amino]benzoic acid has a molecular weight of 292.42 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[bis(3-methylbutyl)amino]benzoic acid is sourced from PubChem (CID 107870735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).