[4-[2-[(1-benzhydryloxy-2-methylpropan-2-yl)-methylamino]ethyl]phenyl]methanol

C27H33NO2 — CID 19775318

IUPAC[4-[2-[(1-benzhydryloxy-2-methylpropan-2-yl)-methylamino]ethyl]phenyl]methanol
SMILESCN(CCc1ccc(CO)cc1)C(C)(C)COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33NO2/c1-27(2,28(3)19-18-22-14-16-23(20-29)17-15-22)21-30-26(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,26,29H,18-21H2,1-3H3
InChIKeyVHXAYDVJBUNCAW-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.24
Rot. Bonds10

About [4-[2-[(1-benzhydryloxy-2-methylpropan-2-yl)-methylamino]ethyl]phenyl]methanol

[4-[2-[(1-benzhydryloxy-2-methylpropan-2-yl)-methylamino]ethyl]phenyl]methanol (PubChem CID 19775318) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is [4-[2-[(1-benzhydryloxy-2-methylpropan-2-yl)-methylamino]ethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[(1-benzhydryloxy-2-methylpropan-2-yl)-methylamino]ethyl]phenyl]methanol
PubChem CID19775318
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name[4-[2-[(1-benzhydryloxy-2-methylpropan-2-yl)-methylamino]ethyl]phenyl]methanol
SMILESCN(CCc1ccc(CO)cc1)C(C)(C)COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33NO2/c1-27(2,28(3)19-18-22-14-16-23(20-29)17-15-22)21-30-26(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,26,29H,18-21H2,1-3H3
InChIKeyVHXAYDVJBUNCAW-UHFFFAOYSA-N
XLogP5.24
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(1-benzhydryloxy-2-methylpropan-2-yl)-methylamino]ethyl]phenyl]methanol?
The IUPAC name of [4-[2-[(1-benzhydryloxy-2-methylpropan-2-yl)-methylamino]ethyl]phenyl]methanol (CID 19775318) is [4-[2-[(1-benzhydryloxy-2-methylpropan-2-yl)-methylamino]ethyl]phenyl]methanol.
What is the SMILES notation for [4-[2-[(1-benzhydryloxy-2-methylpropan-2-yl)-methylamino]ethyl]phenyl]methanol?
The canonical SMILES for [4-[2-[(1-benzhydryloxy-2-methylpropan-2-yl)-methylamino]ethyl]phenyl]methanol is CN(CCc1ccc(CO)cc1)C(C)(C)COC(c1ccccc1)c1ccccc1.
What is the InChIKey of [4-[2-[(1-benzhydryloxy-2-methylpropan-2-yl)-methylamino]ethyl]phenyl]methanol?
The InChIKey is VHXAYDVJBUNCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2/c1-27(2,28(3)19-18-22-14-16-23(20-29)17-15-22)21-30-26(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,26,29H,18-21H2,1-3H3.
What are the key properties of [4-[2-[(1-benzhydryloxy-2-methylpropan-2-yl)-methylamino]ethyl]phenyl]methanol?
[4-[2-[(1-benzhydryloxy-2-methylpropan-2-yl)-methylamino]ethyl]phenyl]methanol has a molecular weight of 403.57 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(1-benzhydryloxy-2-methylpropan-2-yl)-methylamino]ethyl]phenyl]methanol is sourced from PubChem (CID 19775318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).