[4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]methanol;[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]methanol

C42H42N2O3 — CID 159917038

IUPAC[4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]methanol;[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]methanol
SMILESCCc1ccc(N(c2ccc(C)cc2)c2ccc(CO)cc2)cc1.OCc1ccc(N(c2ccccc2)c2ccc(CO)cc2)cc1
InChIInChI=1S/C22H23NO.C20H19NO2/c1-3-18-6-12-21(13-7-18)23(20-10-4-17(2)5-11-20)22-14-8-19(16-24)9-15-22;22-14-16-6-10-19(11-7-16)21(18-4-2-1-3-5-18)20-12-8-17(15-23)9-13-20/h4-15,24H,3,16H2,1-2H3;1-13,22-23H,14-15H2
InChIKeyNXXJRMSWHGMUDC-UHFFFAOYSA-N
MW622.81 g/mol
LogP9.66
Rot. Bonds10

About [4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]methanol;[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]methanol

[4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]methanol;[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]methanol (PubChem CID 159917038) has the molecular formula C42H42N2O3 and a molecular weight of 622.81 g/mol. Its IUPAC name is [4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]methanol;[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]methanol.

Molecular Properties

Compound Name[4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]methanol;[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]methanol
PubChem CID159917038
Molecular FormulaC42H42N2O3
Molecular Weight622.81 g/mol
Exact Mass622.32
IUPAC Name[4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]methanol;[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]methanol
SMILESCCc1ccc(N(c2ccc(C)cc2)c2ccc(CO)cc2)cc1.OCc1ccc(N(c2ccccc2)c2ccc(CO)cc2)cc1
InChIInChI=1S/C22H23NO.C20H19NO2/c1-3-18-6-12-21(13-7-18)23(20-10-4-17(2)5-11-20)22-14-8-19(16-24)9-15-22;22-14-16-6-10-19(11-7-16)21(18-4-2-1-3-5-18)20-12-8-17(15-23)9-13-20/h4-15,24H,3,16H2,1-2H3;1-13,22-23H,14-15H2
InChIKeyNXXJRMSWHGMUDC-UHFFFAOYSA-N
XLogP9.66
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 59.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]methanol;[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]methanol?
The IUPAC name of [4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]methanol;[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]methanol (CID 159917038) is [4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]methanol;[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]methanol.
What is the SMILES notation for [4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]methanol;[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]methanol?
The canonical SMILES for [4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]methanol;[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]methanol is CCc1ccc(N(c2ccc(C)cc2)c2ccc(CO)cc2)cc1.OCc1ccc(N(c2ccccc2)c2ccc(CO)cc2)cc1.
What is the InChIKey of [4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]methanol;[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]methanol?
The InChIKey is NXXJRMSWHGMUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO.C20H19NO2/c1-3-18-6-12-21(13-7-18)23(20-10-4-17(2)5-11-20)22-14-8-19(16-24)9-15-22;22-14-16-6-10-19(11-7-16)21(18-4-2-1-3-5-18)20-12-8-17(15-23)9-13-20/h4-15,24H,3,16H2,1-2H3;1-13,22-23H,14-15H2.
What are the key properties of [4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]methanol;[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]methanol?
[4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]methanol;[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]methanol has a molecular weight of 622.81 g/mol, XLogP of 9.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]methanol;[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]methanol is sourced from PubChem (CID 159917038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).