4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid

C30H38N2O2 — CID 11683987

IUPAC4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2CCCN)cc1C(C)(C)C
InChIInChI=1S/C30H38N2O2/c1-6-32(7-2)28-17-16-25(20-27(28)30(3,4)5)26-19-24(15-12-22(26)9-8-18-31)21-10-13-23(14-11-21)29(33)34/h10-17,19-20H,6-9,18,31H2,1-5H3,(H,33,34)
InChIKeyWWEHTDGBIBCONK-UHFFFAOYSA-N
MW458.65 g/mol
LogP6.75
Rot. Bonds9

About 4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid

4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid (PubChem CID 11683987) has the molecular formula C30H38N2O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
PubChem CID11683987
Molecular FormulaC30H38N2O2
Molecular Weight458.65 g/mol
Exact Mass458.29
IUPAC Name4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2CCCN)cc1C(C)(C)C
InChIInChI=1S/C30H38N2O2/c1-6-32(7-2)28-17-16-25(20-27(28)30(3,4)5)26-19-24(15-12-22(26)9-8-18-31)21-10-13-23(14-11-21)29(33)34/h10-17,19-20H,6-9,18,31H2,1-5H3,(H,33,34)
InChIKeyWWEHTDGBIBCONK-UHFFFAOYSA-N
XLogP6.75
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
CID 11699199
ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate
CID 87099923
4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
CID 11605566
[4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
CID 66671789
4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
CID 11546547
ethyl 4-[3-[4-(diethylamino)-3-(trifluoromethyl)phenyl]-4-hydroxyphenyl]benzoate
CID 11619479
3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate
CID 91431535
[4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
CID 66672412
4-(4-hexadecyl-3-nitrophenyl)benzoic acid
CID 100937195
3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid
CID 81105948
3-(3,4-diethylphenyl)-4-methylbenzoic acid
CID 115482483
4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid
CID 67941628

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid (CID 11683987) is 4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid is CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2CCCN)cc1C(C)(C)C.
What is the InChIKey of 4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid?
The InChIKey is WWEHTDGBIBCONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O2/c1-6-32(7-2)28-17-16-25(20-27(28)30(3,4)5)26-19-24(15-12-22(26)9-8-18-31)21-10-13-23(14-11-21)29(33)34/h10-17,19-20H,6-9,18,31H2,1-5H3,(H,33,34).
What are the key properties of 4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid?
4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid has a molecular weight of 458.65 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid is sourced from PubChem (CID 11683987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).