4-[2-[3-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylethylamino)benzoic acid

C27H31NO2 — CID 143291696

IUPAC4-[2-[3-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylethylamino)benzoic acid
SMILESCC(C)Cc1cccc(CCc2ccc(C(=O)O)c(NCCc3ccccc3)c2)c1
InChIInChI=1S/C27H31NO2/c1-20(2)17-24-10-6-9-22(18-24)11-12-23-13-14-25(27(29)30)26(19-23)28-16-15-21-7-4-3-5-8-21/h3-10,13-14,18-20,28H,11-12,15-17H2,1-2H3,(H,29,30)
InChIKeySGGYERBRFQKZAQ-UHFFFAOYSA-N
MW401.55 g/mol
LogP6.02
Rot. Bonds10

About 4-[2-[3-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylethylamino)benzoic acid

4-[2-[3-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylethylamino)benzoic acid (PubChem CID 143291696) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 4-[2-[3-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylethylamino)benzoic acid.

Molecular Properties

Compound Name4-[2-[3-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylethylamino)benzoic acid
PubChem CID143291696
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name4-[2-[3-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylethylamino)benzoic acid
SMILESCC(C)Cc1cccc(CCc2ccc(C(=O)O)c(NCCc3ccccc3)c2)c1
InChIInChI=1S/C27H31NO2/c1-20(2)17-24-10-6-9-22(18-24)11-12-23-13-14-25(27(29)30)26(19-23)28-16-15-21-7-4-3-5-8-21/h3-10,13-14,18-20,28H,11-12,15-17H2,1-2H3,(H,29,30)
InChIKeySGGYERBRFQKZAQ-UHFFFAOYSA-N
XLogP6.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid
CID 63511362
4-nitro-2-(2-phenylethylamino)benzoic acid
CID 24749556
2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid
CID 68963998
4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 114907242
2-[(3,4-dimethylbenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67342308
1-(2-methylpropyl)-4-(2-phenylethyl)benzene
CID 56625667
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid
CID 68957315
2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
CID 68959417
2-[(2-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67344362
N-[[4-(2-methylpropyl)phenyl]methyl]-2-phenylethanamine
CID 79017859
4-[3-(2-methylpropyl)phenyl]butan-2-one
CID 116545690

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylethylamino)benzoic acid?
The IUPAC name of 4-[2-[3-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylethylamino)benzoic acid (CID 143291696) is 4-[2-[3-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylethylamino)benzoic acid.
What is the SMILES notation for 4-[2-[3-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylethylamino)benzoic acid?
The canonical SMILES for 4-[2-[3-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylethylamino)benzoic acid is CC(C)Cc1cccc(CCc2ccc(C(=O)O)c(NCCc3ccccc3)c2)c1.
What is the InChIKey of 4-[2-[3-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylethylamino)benzoic acid?
The InChIKey is SGGYERBRFQKZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2/c1-20(2)17-24-10-6-9-22(18-24)11-12-23-13-14-25(27(29)30)26(19-23)28-16-15-21-7-4-3-5-8-21/h3-10,13-14,18-20,28H,11-12,15-17H2,1-2H3,(H,29,30).
What are the key properties of 4-[2-[3-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylethylamino)benzoic acid?
4-[2-[3-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylethylamino)benzoic acid has a molecular weight of 401.55 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylethylamino)benzoic acid is sourced from PubChem (CID 143291696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).