[(1R,3S)-3-[(dimethylamino)methyl]-2,2-dimethylcyclopropyl]-diphenylmethanol

C42H54N2O2 — CID 139071266

IUPAC[(1R,3S)-3-[(dimethylamino)methyl]-2,2-dimethylcyclopropyl]-diphenylmethanol
SMILESCN(C)C[C@H]1[C@@H](C(O)(c2ccccc2)c2ccccc2)C1(C)C.CN(C)C[C@H]1[C@@H](C(O)(c2ccccc2)c2ccccc2)C1(C)C
InChIInChI=1S/2C21H27NO/c2*1-20(2)18(15-22(3)4)19(20)21(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h2*5-14,18-19,23H,15H2,1-4H3/t2*18-,19+/m00/s1
InChIKeyQNZDEUUXGXBLDM-UYBUCJAWSA-N
MW618.91 g/mol
LogP7.51
Rot. Bonds10

About [(1R,3S)-3-[(dimethylamino)methyl]-2,2-dimethylcyclopropyl]-diphenylmethanol

[(1R,3S)-3-[(dimethylamino)methyl]-2,2-dimethylcyclopropyl]-diphenylmethanol (PubChem CID 139071266) has the molecular formula C42H54N2O2 and a molecular weight of 618.91 g/mol. Its IUPAC name is [(1R,3S)-3-[(dimethylamino)methyl]-2,2-dimethylcyclopropyl]-diphenylmethanol.

Molecular Properties

Compound Name[(1R,3S)-3-[(dimethylamino)methyl]-2,2-dimethylcyclopropyl]-diphenylmethanol
PubChem CID139071266
Molecular FormulaC42H54N2O2
Molecular Weight618.91 g/mol
Exact Mass618.42
IUPAC Name[(1R,3S)-3-[(dimethylamino)methyl]-2,2-dimethylcyclopropyl]-diphenylmethanol
SMILESCN(C)C[C@H]1[C@@H](C(O)(c2ccccc2)c2ccccc2)C1(C)C.CN(C)C[C@H]1[C@@H](C(O)(c2ccccc2)c2ccccc2)C1(C)C
InChIInChI=1S/2C21H27NO/c2*1-20(2)18(15-22(3)4)19(20)21(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h2*5-14,18-19,23H,15H2,1-4H3/t2*18-,19+/m00/s1
InChIKeyQNZDEUUXGXBLDM-UYBUCJAWSA-N
XLogP7.51
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.91
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-2,2-dimethyl-3-(morpholin-4-ylmethyl)cyclopropyl]-diphenylmethanol
CID 134941860
[2-(dimethylamino)cyclohexyl]-diphenylmethanol
CID 11971775
carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+)
CID 138966607
[2-[(1S)-1-(dimethylamino)ethyl]cyclopenta-2,4-dien-1-yl]-diphenylmethanol
CID 102351824
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-diphenylmethanol
CID 101193546
[(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol
CID 27794609
dichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
CID 10603379
6-(dimethylamino)-2,3-dimethyl-2-phenylhexan-3-ol
CID 11834795
(1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol
CID 134971352
3-(dimethylamino)-1-methoxy-1,1-diphenylpropan-2-ol
CID 12549113
2-[[(1S,2S)-2-[(2-hydroxy-2,2-diphenylethyl)-methylamino]cyclohexyl]-methylamino]-1,1-diphenylethanol
CID 101490678

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[(dimethylamino)methyl]-2,2-dimethylcyclopropyl]-diphenylmethanol?
The IUPAC name of [(1R,3S)-3-[(dimethylamino)methyl]-2,2-dimethylcyclopropyl]-diphenylmethanol (CID 139071266) is [(1R,3S)-3-[(dimethylamino)methyl]-2,2-dimethylcyclopropyl]-diphenylmethanol.
What is the SMILES notation for [(1R,3S)-3-[(dimethylamino)methyl]-2,2-dimethylcyclopropyl]-diphenylmethanol?
The canonical SMILES for [(1R,3S)-3-[(dimethylamino)methyl]-2,2-dimethylcyclopropyl]-diphenylmethanol is CN(C)C[C@H]1[C@@H](C(O)(c2ccccc2)c2ccccc2)C1(C)C.CN(C)C[C@H]1[C@@H](C(O)(c2ccccc2)c2ccccc2)C1(C)C.
What is the InChIKey of [(1R,3S)-3-[(dimethylamino)methyl]-2,2-dimethylcyclopropyl]-diphenylmethanol?
The InChIKey is QNZDEUUXGXBLDM-UYBUCJAWSA-N. The full InChI is InChI=1S/2C21H27NO/c2*1-20(2)18(15-22(3)4)19(20)21(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h2*5-14,18-19,23H,15H2,1-4H3/t2*18-,19+/m00/s1.
What are the key properties of [(1R,3S)-3-[(dimethylamino)methyl]-2,2-dimethylcyclopropyl]-diphenylmethanol?
[(1R,3S)-3-[(dimethylamino)methyl]-2,2-dimethylcyclopropyl]-diphenylmethanol has a molecular weight of 618.91 g/mol, XLogP of 7.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[(dimethylamino)methyl]-2,2-dimethylcyclopropyl]-diphenylmethanol is sourced from PubChem (CID 139071266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).