1-[benzyl(methyl)amino]-3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propan-2-ol

C21H27FN2O — CID 86882558

IUPAC1-[benzyl(methyl)amino]-3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propan-2-ol
SMILESCN(Cc1ccccc1)CC(O)CN(Cc1ccccc1F)C1CC1
InChIInChI=1S/C21H27FN2O/c1-23(13-17-7-3-2-4-8-17)15-20(25)16-24(19-11-12-19)14-18-9-5-6-10-21(18)22/h2-10,19-20,25H,11-16H2,1H3
InChIKeyQJRFLQBLXLRTEN-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.28
Rot. Bonds9

About 1-[benzyl(methyl)amino]-3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propan-2-ol

1-[benzyl(methyl)amino]-3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propan-2-ol (PubChem CID 86882558) has the molecular formula C21H27FN2O and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-[benzyl(methyl)amino]-3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[benzyl(methyl)amino]-3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propan-2-ol
PubChem CID86882558
Molecular FormulaC21H27FN2O
Molecular Weight342.46 g/mol
Exact Mass342.21
IUPAC Name1-[benzyl(methyl)amino]-3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propan-2-ol
SMILESCN(Cc1ccccc1)CC(O)CN(Cc1ccccc1F)C1CC1
InChIInChI=1S/C21H27FN2O/c1-23(13-17-7-3-2-4-8-17)15-20(25)16-24(19-11-12-19)14-18-9-5-6-10-21(18)22/h2-10,19-20,25H,11-16H2,1H3
InChIKeyQJRFLQBLXLRTEN-UHFFFAOYSA-N
XLogP3.28
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(-)-[(2R)-(1,4-Dibenzyl)-1,4-diazepan-2-yl]methanol
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CID 118738500

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(methyl)amino]-3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propan-2-ol?
The IUPAC name of 1-[benzyl(methyl)amino]-3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propan-2-ol (CID 86882558) is 1-[benzyl(methyl)amino]-3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propan-2-ol.
What is the SMILES notation for 1-[benzyl(methyl)amino]-3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propan-2-ol?
The canonical SMILES for 1-[benzyl(methyl)amino]-3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propan-2-ol is CN(Cc1ccccc1)CC(O)CN(Cc1ccccc1F)C1CC1.
What is the InChIKey of 1-[benzyl(methyl)amino]-3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propan-2-ol?
The InChIKey is QJRFLQBLXLRTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O/c1-23(13-17-7-3-2-4-8-17)15-20(25)16-24(19-11-12-19)14-18-9-5-6-10-21(18)22/h2-10,19-20,25H,11-16H2,1H3.
What are the key properties of 1-[benzyl(methyl)amino]-3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propan-2-ol?
1-[benzyl(methyl)amino]-3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propan-2-ol has a molecular weight of 342.46 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(methyl)amino]-3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propan-2-ol is sourced from PubChem (CID 86882558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).