2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid

C27H32N2O2 — CID 174453646

IUPAC2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid
SMILESCCCc1ccc(CCc2ccc(Nc3ccccc3C(=O)O)cc2)c(CCC)c1N
InChIInChI=1S/C27H32N2O2/c1-3-7-21-16-15-20(23(8-4-2)26(21)28)14-11-19-12-17-22(18-13-19)29-25-10-6-5-9-24(25)27(30)31/h5-6,9-10,12-13,15-18,29H,3-4,7-8,11,14,28H2,1-2H3,(H,30,31)
InChIKeyBHXZDHXUMIXCLA-UHFFFAOYSA-N
MW416.57 g/mol
LogP6.40
Rot. Bonds10

About 2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid

2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid (PubChem CID 174453646) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid
PubChem CID174453646
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid
SMILESCCCc1ccc(CCc2ccc(Nc3ccccc3C(=O)O)cc2)c(CCC)c1N
InChIInChI=1S/C27H32N2O2/c1-3-7-21-16-15-20(23(8-4-2)26(21)28)14-11-19-12-17-22(18-13-19)29-25-10-6-5-9-24(25)27(30)31/h5-6,9-10,12-13,15-18,29H,3-4,7-8,11,14,28H2,1-2H3,(H,30,31)
InChIKeyBHXZDHXUMIXCLA-UHFFFAOYSA-N
XLogP6.40
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-decylanilino)benzoic acid
CID 44539112
2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid
CID 22269829
2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269755
2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269838
methyl 2-amino-3-(4-propylanilino)benzoate
CID 115544787
calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride
CID 173213625
1-[2-(4-pentylanilino)phenyl]ethanone
CID 155289993
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
(2-amino-3,4-dipropylphenyl)-phenylmethanone
CID 154351124
2-[4-(diethylamino)anilino]benzoic acid
CID 63539200
2-(4-ethoxyanilino)benzoic acid
CID 15247418
2-(4-hydroxyanilino)benzoic acid
CID 11593806

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid?
The IUPAC name of 2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid (CID 174453646) is 2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid?
The canonical SMILES for 2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid is CCCc1ccc(CCc2ccc(Nc3ccccc3C(=O)O)cc2)c(CCC)c1N.
What is the InChIKey of 2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid?
The InChIKey is BHXZDHXUMIXCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-3-7-21-16-15-20(23(8-4-2)26(21)28)14-11-19-12-17-22(18-13-19)29-25-10-6-5-9-24(25)27(30)31/h5-6,9-10,12-13,15-18,29H,3-4,7-8,11,14,28H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid?
2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid has a molecular weight of 416.57 g/mol, XLogP of 6.40, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid is sourced from PubChem (CID 174453646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).