2-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]-2-ethyl-1-naphthalen-2-ylbutan-1-ol

C27H33F2NO — CID 127047328

IUPAC2-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]-2-ethyl-1-naphthalen-2-ylbutan-1-ol
SMILESCCC(CC)(CN(Cc1ccc(F)c(F)c1)C(C)C)C(O)c1ccc2ccccc2c1
InChIInChI=1S/C27H33F2NO/c1-5-27(6-2,26(31)23-13-12-21-9-7-8-10-22(21)16-23)18-30(19(3)4)17-20-11-14-24(28)25(29)15-20/h7-16,19,26,31H,5-6,17-18H2,1-4H3
InChIKeyKZJZDIBHCVPMOM-UHFFFAOYSA-N
MW425.56 g/mol
LogP6.87
Rot. Bonds9

About 2-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]-2-ethyl-1-naphthalen-2-ylbutan-1-ol

2-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]-2-ethyl-1-naphthalen-2-ylbutan-1-ol (PubChem CID 127047328) has the molecular formula C27H33F2NO and a molecular weight of 425.56 g/mol. Its IUPAC name is 2-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]-2-ethyl-1-naphthalen-2-ylbutan-1-ol.

Molecular Properties

Compound Name2-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]-2-ethyl-1-naphthalen-2-ylbutan-1-ol
PubChem CID127047328
Molecular FormulaC27H33F2NO
Molecular Weight425.56 g/mol
Exact Mass425.25
IUPAC Name2-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]-2-ethyl-1-naphthalen-2-ylbutan-1-ol
SMILESCCC(CC)(CN(Cc1ccc(F)c(F)c1)C(C)C)C(O)c1ccc2ccccc2c1
InChIInChI=1S/C27H33F2NO/c1-5-27(6-2,26(31)23-13-12-21-9-7-8-10-22(21)16-23)18-30(19(3)4)17-20-11-14-24(28)25(29)15-20/h7-16,19,26,31H,5-6,17-18H2,1-4H3
InChIKeyKZJZDIBHCVPMOM-UHFFFAOYSA-N
XLogP6.87
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 127031794
2-[(3,4-difluorophenyl)methyl-methylamino]-N-(1-naphthalen-2-ylethyl)acetamide
CID 55558193
2-(dimethylamino)-2-ethyl-1-naphthalen-2-ylbutan-1-ol
CID 79061565
2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 78983119
N-[(3,4-difluorophenyl)methyl]-1-hydroxy-N-propan-2-ylnaphthalene-2-carboxamide
CID 127053278
4-[[ethyl(propan-2-yl)amino]methyl]-2-fluorophenol
CID 107693937
3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid
CID 65060898
(2R,3S)-N,N-diethyl-2-fluoro-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanamide
CID 102115212
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 9113157
3-[benzyl(propan-2-yl)amino]-N-(3,4-difluorophenyl)propanamide
CID 109031875
2-(2,2-dimethylhydrazinyl)-1-naphthalen-2-ylethanol
CID 83014779
4-[[ethyl(propan-2-yl)amino]methyl]-2-fluoroaniline
CID 63188681

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]-2-ethyl-1-naphthalen-2-ylbutan-1-ol?
The IUPAC name of 2-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]-2-ethyl-1-naphthalen-2-ylbutan-1-ol (CID 127047328) is 2-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]-2-ethyl-1-naphthalen-2-ylbutan-1-ol.
What is the SMILES notation for 2-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]-2-ethyl-1-naphthalen-2-ylbutan-1-ol?
The canonical SMILES for 2-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]-2-ethyl-1-naphthalen-2-ylbutan-1-ol is CCC(CC)(CN(Cc1ccc(F)c(F)c1)C(C)C)C(O)c1ccc2ccccc2c1.
What is the InChIKey of 2-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]-2-ethyl-1-naphthalen-2-ylbutan-1-ol?
The InChIKey is KZJZDIBHCVPMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2NO/c1-5-27(6-2,26(31)23-13-12-21-9-7-8-10-22(21)16-23)18-30(19(3)4)17-20-11-14-24(28)25(29)15-20/h7-16,19,26,31H,5-6,17-18H2,1-4H3.
What are the key properties of 2-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]-2-ethyl-1-naphthalen-2-ylbutan-1-ol?
2-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]-2-ethyl-1-naphthalen-2-ylbutan-1-ol has a molecular weight of 425.56 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]-2-ethyl-1-naphthalen-2-ylbutan-1-ol is sourced from PubChem (CID 127047328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).