2-[[[3-methyl-1-(2-methylphenyl)butyl]amino]methyl]-3-[2-(trifluoromethyl)phenyl]propan-1-ol

C23H30F3NO — CID 167897478

IUPAC2-[[[3-methyl-1-(2-methylphenyl)butyl]amino]methyl]-3-[2-(trifluoromethyl)phenyl]propan-1-ol
SMILESCc1ccccc1C(CC(C)C)NCC(CO)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C23H30F3NO/c1-16(2)12-22(20-10-6-4-8-17(20)3)27-14-18(15-28)13-19-9-5-7-11-21(19)23(24,25)26/h4-11,16,18,22,27-28H,12-15H2,1-3H3
InChIKeyBLLPPFCVPDLBOW-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.54
Rot. Bonds9

About 2-[[[3-methyl-1-(2-methylphenyl)butyl]amino]methyl]-3-[2-(trifluoromethyl)phenyl]propan-1-ol

2-[[[3-methyl-1-(2-methylphenyl)butyl]amino]methyl]-3-[2-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 167897478) has the molecular formula C23H30F3NO and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[[[3-methyl-1-(2-methylphenyl)butyl]amino]methyl]-3-[2-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name2-[[[3-methyl-1-(2-methylphenyl)butyl]amino]methyl]-3-[2-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID167897478
Molecular FormulaC23H30F3NO
Molecular Weight393.49 g/mol
Exact Mass393.23
IUPAC Name2-[[[3-methyl-1-(2-methylphenyl)butyl]amino]methyl]-3-[2-(trifluoromethyl)phenyl]propan-1-ol
SMILESCc1ccccc1C(CC(C)C)NCC(CO)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C23H30F3NO/c1-16(2)12-22(20-10-6-4-8-17(20)3)27-14-18(15-28)13-19-9-5-7-11-21(19)23(24,25)26/h4-11,16,18,22,27-28H,12-15H2,1-3H3
InChIKeyBLLPPFCVPDLBOW-UHFFFAOYSA-N
XLogP5.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-3-[3-methyl-1-(2-methylphenyl)butyl]urea
CID 166350813
4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pentan-1-ol
CID 61240689
2-[[3-methyl-1-(2-methylphenyl)butyl]amino]-1-naphthalen-1-ylethanol
CID 167919622
N-[2-fluoro-1-(2-methylphenyl)ethyl]-2-methylpropan-1-amine
CID 83820705
2-[(2-methylphenyl)methyl]-3-[(2-propan-2-ylphenyl)methylamino]propan-1-ol
CID 166383552
2-[(2-methylphenyl)methyl]-3-(1-propan-2-yloxypropan-2-ylamino)propan-1-ol
CID 166179854
2-[[[1-cyclopropyl-2-(2-methylphenyl)ethyl]amino]methyl]-3-(2-methylphenyl)propan-1-ol
CID 166350753
(2S)-N-ethyl-1-[2-(trifluoromethyl)phenyl]propan-2-amine
CID 95029864
2-methyl-3-(methylamino)-N-[3-methyl-1-(2-methylphenyl)butyl]propanamide
CID 119782823
2-amino-3-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 155890357
1-[2-(trifluoromethyl)phenyl]butane-2,3-diol
CID 175401448
5-methyl-3-[2-(trifluoromethyl)phenyl]hexan-1-ol
CID 112509156

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-methyl-1-(2-methylphenyl)butyl]amino]methyl]-3-[2-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of 2-[[[3-methyl-1-(2-methylphenyl)butyl]amino]methyl]-3-[2-(trifluoromethyl)phenyl]propan-1-ol (CID 167897478) is 2-[[[3-methyl-1-(2-methylphenyl)butyl]amino]methyl]-3-[2-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for 2-[[[3-methyl-1-(2-methylphenyl)butyl]amino]methyl]-3-[2-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for 2-[[[3-methyl-1-(2-methylphenyl)butyl]amino]methyl]-3-[2-(trifluoromethyl)phenyl]propan-1-ol is Cc1ccccc1C(CC(C)C)NCC(CO)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[[3-methyl-1-(2-methylphenyl)butyl]amino]methyl]-3-[2-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is BLLPPFCVPDLBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3NO/c1-16(2)12-22(20-10-6-4-8-17(20)3)27-14-18(15-28)13-19-9-5-7-11-21(19)23(24,25)26/h4-11,16,18,22,27-28H,12-15H2,1-3H3.
What are the key properties of 2-[[[3-methyl-1-(2-methylphenyl)butyl]amino]methyl]-3-[2-(trifluoromethyl)phenyl]propan-1-ol?
2-[[[3-methyl-1-(2-methylphenyl)butyl]amino]methyl]-3-[2-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 393.49 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-methyl-1-(2-methylphenyl)butyl]amino]methyl]-3-[2-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 167897478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).