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

C34H46N2O2 — CID 11699199

IUPAC4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2CCCNC(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C34H46N2O2/c1-9-36(10-2)31-20-19-28(23-30(31)33(3,4)5)29-22-27(24-13-16-26(17-14-24)32(37)38)18-15-25(29)12-11-21-35-34(6,7)8/h13-20,22-23,35H,9-12,21H2,1-8H3,(H,37,38)
InChIKeyDQROTMMXDYJZBA-UHFFFAOYSA-N
MW514.75 g/mol
LogP8.18
Rot. Bonds10

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

4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid (PubChem CID 11699199) has the molecular formula C34H46N2O2 and a molecular weight of 514.75 g/mol. Its IUPAC name is 4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
PubChem CID11699199
Molecular FormulaC34H46N2O2
Molecular Weight514.75 g/mol
Exact Mass514.36
IUPAC Name4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2CCCNC(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C34H46N2O2/c1-9-36(10-2)31-20-19-28(23-30(31)33(3,4)5)29-22-27(24-13-16-26(17-14-24)32(37)38)18-15-25(29)12-11-21-35-34(6,7)8/h13-20,22-23,35H,9-12,21H2,1-8H3,(H,37,38)
InChIKeyDQROTMMXDYJZBA-UHFFFAOYSA-N
XLogP8.18
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 58.18
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

4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
CID 11683987
4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
CID 11605566
ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate
CID 87099923
[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
[4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
CID 66672412
3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate
CID 91431535
3-(3,4-diethylphenyl)-4-methylbenzoic acid
CID 115482483
4-(4-hexadecyl-3-nitrophenyl)benzoic acid
CID 100937195
4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid
CID 67941628
4-[6-(diethylamino)-3-pyridinyl]benzoic acid
CID 82123769

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid (CID 11699199) is 4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid is CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2CCCNC(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid?
The InChIKey is DQROTMMXDYJZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O2/c1-9-36(10-2)31-20-19-28(23-30(31)33(3,4)5)29-22-27(24-13-16-26(17-14-24)32(37)38)18-15-25(29)12-11-21-35-34(6,7)8/h13-20,22-23,35H,9-12,21H2,1-8H3,(H,37,38).
What are the key properties of 4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid?
4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid has a molecular weight of 514.75 g/mol, XLogP of 8.18, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid is sourced from PubChem (CID 11699199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).