2,2-dimethyl-1-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenoxy]butan-1-ol

C43H42N2O2 — CID 59561163

IUPAC2,2-dimethyl-1-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenoxy]butan-1-ol
SMILESCCC(C)(C)C(O)Oc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)cc1
InChIInChI=1S/C43H42N2O2/c1-5-43(3,4)42(46)47-41-29-27-39(28-30-41)44(35-14-8-6-9-15-35)37-23-19-33(20-24-37)34-21-25-38(26-22-34)45(36-16-10-7-11-17-36)40-18-12-13-32(2)31-40/h6-31,42,46H,5H2,1-4H3
InChIKeyFBSXHAIKPVCTJZ-UHFFFAOYSA-N
MW618.82 g/mol
LogP11.74
Rot. Bonds11

About 2,2-dimethyl-1-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenoxy]butan-1-ol

2,2-dimethyl-1-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenoxy]butan-1-ol (PubChem CID 59561163) has the molecular formula C43H42N2O2 and a molecular weight of 618.82 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenoxy]butan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenoxy]butan-1-ol
PubChem CID59561163
Molecular FormulaC43H42N2O2
Molecular Weight618.82 g/mol
Exact Mass618.32
IUPAC Name2,2-dimethyl-1-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenoxy]butan-1-ol
SMILESCCC(C)(C)C(O)Oc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)cc1
InChIInChI=1S/C43H42N2O2/c1-5-43(3,4)42(46)47-41-29-27-39(28-30-41)44(35-14-8-6-9-15-35)37-23-19-33(20-24-37)34-21-25-38(26-22-34)45(36-16-10-7-11-17-36)40-18-12-13-32(2)31-40/h6-31,42,46H,5H2,1-4H3
InChIKeyFBSXHAIKPVCTJZ-UHFFFAOYSA-N
XLogP11.74
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.82
LogP ≤ 511.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol
CID 71095176
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
methanethiol;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 144536774
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972
1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59738736
3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline
CID 121295792
4-methyl-N,N-diphenylaniline;3-methyl-N-(3-methylphenyl)-N-(4-methylphenyl)aniline;N-methyl-N-phenylaniline;4-N-(4-methylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 160844016
N-[4-[4-(4-fluoro-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline
CID 23529892
3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline
CID 166794561
1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 154529575

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenoxy]butan-1-ol?
The IUPAC name of 2,2-dimethyl-1-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenoxy]butan-1-ol (CID 59561163) is 2,2-dimethyl-1-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenoxy]butan-1-ol.
What is the SMILES notation for 2,2-dimethyl-1-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenoxy]butan-1-ol?
The canonical SMILES for 2,2-dimethyl-1-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenoxy]butan-1-ol is CCC(C)(C)C(O)Oc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)cc1.
What is the InChIKey of 2,2-dimethyl-1-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenoxy]butan-1-ol?
The InChIKey is FBSXHAIKPVCTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N2O2/c1-5-43(3,4)42(46)47-41-29-27-39(28-30-41)44(35-14-8-6-9-15-35)37-23-19-33(20-24-37)34-21-25-38(26-22-34)45(36-16-10-7-11-17-36)40-18-12-13-32(2)31-40/h6-31,42,46H,5H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenoxy]butan-1-ol?
2,2-dimethyl-1-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenoxy]butan-1-ol has a molecular weight of 618.82 g/mol, XLogP of 11.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenoxy]butan-1-ol is sourced from PubChem (CID 59561163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).