3-[3-[1-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-2-methylpropyl]phenyl]propan-1-ol

C38H47NO — CID 144531276

IUPAC3-[3-[1-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-2-methylpropyl]phenyl]propan-1-ol
SMILESCC(C)c1ccc(N(c2ccc(C(c3cccc(CCCO)c3)C(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C38H47NO/c1-27(2)30-13-19-34(20-14-30)39(36-23-17-33(18-24-36)38(5,6)7)35-21-15-31(16-22-35)37(28(3)4)32-12-8-10-29(26-32)11-9-25-40/h8,10,12-24,26-28,37,40H,9,11,25H2,1-7H3
InChIKeyYUBCVPWNADRFLL-UHFFFAOYSA-N
MW533.80 g/mol
LogP10.29
Rot. Bonds10

About 3-[3-[1-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-2-methylpropyl]phenyl]propan-1-ol

3-[3-[1-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-2-methylpropyl]phenyl]propan-1-ol (PubChem CID 144531276) has the molecular formula C38H47NO and a molecular weight of 533.80 g/mol. Its IUPAC name is 3-[3-[1-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-2-methylpropyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[3-[1-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-2-methylpropyl]phenyl]propan-1-ol
PubChem CID144531276
Molecular FormulaC38H47NO
Molecular Weight533.80 g/mol
Exact Mass533.37
IUPAC Name3-[3-[1-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-2-methylpropyl]phenyl]propan-1-ol
SMILESCC(C)c1ccc(N(c2ccc(C(c3cccc(CCCO)c3)C(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C38H47NO/c1-27(2)30-13-19-34(20-14-30)39(36-23-17-33(18-24-36)38(5,6)7)35-21-15-31(16-22-35)37(28(3)4)32-12-8-10-29(26-32)11-9-25-40/h8,10,12-24,26-28,37,40H,9,11,25H2,1-7H3
InChIKeyYUBCVPWNADRFLL-UHFFFAOYSA-N
XLogP10.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.80
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[3-[1-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-2-methylpropyl]phenyl]propan-1-ol 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

1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 70822243
4-N-(4-tert-butylphenyl)-1-N,1-N,4-N-tris(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 172537053
2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine
CID 91347233
2-[2-methyl-5-(3-propan-2-ylphenyl)pentan-2-yl]oxyethanol
CID 22374433
N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline
CID 138547339
8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;8-N,8-N,23-N,23-N-tetrakis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine
CID 158366326
2-[(3Z,5E)-6-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-5-ethylidene-7-methylocta-1,3-dien-2-yl]oxyethanol
CID 144531277
7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine
CID 71263458
4-tert-butyl-N,N-dimethylaniline;N,N-dimethyl-4-propan-2-ylaniline
CID 159098824
5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentan-1-ol
CID 102215310
3-[2-methyl-2-(N-phenylanilino)propyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline
CID 167208859
1-(3-methylpentyl)-3-propan-2-ylbenzene
CID 168942891

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-2-methylpropyl]phenyl]propan-1-ol?
The IUPAC name of 3-[3-[1-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-2-methylpropyl]phenyl]propan-1-ol (CID 144531276) is 3-[3-[1-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-2-methylpropyl]phenyl]propan-1-ol.
What is the SMILES notation for 3-[3-[1-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-2-methylpropyl]phenyl]propan-1-ol?
The canonical SMILES for 3-[3-[1-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-2-methylpropyl]phenyl]propan-1-ol is CC(C)c1ccc(N(c2ccc(C(c3cccc(CCCO)c3)C(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 3-[3-[1-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-2-methylpropyl]phenyl]propan-1-ol?
The InChIKey is YUBCVPWNADRFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47NO/c1-27(2)30-13-19-34(20-14-30)39(36-23-17-33(18-24-36)38(5,6)7)35-21-15-31(16-22-35)37(28(3)4)32-12-8-10-29(26-32)11-9-25-40/h8,10,12-24,26-28,37,40H,9,11,25H2,1-7H3.
What are the key properties of 3-[3-[1-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-2-methylpropyl]phenyl]propan-1-ol?
3-[3-[1-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-2-methylpropyl]phenyl]propan-1-ol has a molecular weight of 533.80 g/mol, XLogP of 10.29, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-2-methylpropyl]phenyl]propan-1-ol is sourced from PubChem (CID 144531276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).