1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol

C22H29F2NO2 — CID 46007332

IUPAC1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol
SMILESCC(C)CCN(Cc1ccc(F)cc1F)CC(O)COCc1ccccc1
InChIInChI=1S/C22H29F2NO2/c1-17(2)10-11-25(13-19-8-9-20(23)12-22(19)24)14-21(26)16-27-15-18-6-4-3-5-7-18/h3-9,12,17,21,26H,10-11,13-16H2,1-2H3
InChIKeyKZIAMXQBINWXRH-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.39
Rot. Bonds11

About 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol

1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol (PubChem CID 46007332) has the molecular formula C22H29F2NO2 and a molecular weight of 377.48 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol
PubChem CID46007332
Molecular FormulaC22H29F2NO2
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol
SMILESCC(C)CCN(Cc1ccc(F)cc1F)CC(O)COCc1ccccc1
InChIInChI=1S/C22H29F2NO2/c1-17(2)10-11-25(13-19-8-9-20(23)12-22(19)24)14-21(26)16-27-15-18-6-4-3-5-7-18/h3-9,12,17,21,26H,10-11,13-16H2,1-2H3
InChIKeyKZIAMXQBINWXRH-UHFFFAOYSA-N
XLogP4.39
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol (CID 46007332) is 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol is CC(C)CCN(Cc1ccc(F)cc1F)CC(O)COCc1ccccc1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is KZIAMXQBINWXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2NO2/c1-17(2)10-11-25(13-19-8-9-20(23)12-22(19)24)14-21(26)16-27-15-18-6-4-3-5-7-18/h3-9,12,17,21,26H,10-11,13-16H2,1-2H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol?
1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 377.48 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 46007332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).