1-(benzylamino)-3-(2-bromo-4-chloro-6-methylphenoxy)propan-2-ol

C17H19BrClNO2 — CID 2796005

IUPAC1-(benzylamino)-3-(2-bromo-4-chloro-6-methylphenoxy)propan-2-ol
SMILESCc1cc(Cl)cc(Br)c1OCC(O)CNCc1ccccc1
InChIInChI=1S/C17H19BrClNO2/c1-12-7-14(19)8-16(18)17(12)22-11-15(21)10-20-9-13-5-3-2-4-6-13/h2-8,15,20-21H,9-11H2,1H3
InChIKeyRGBZKNBJCFDOGF-UHFFFAOYSA-N
MW384.70 g/mol
LogP3.94
Rot. Bonds7

About 1-(benzylamino)-3-(2-bromo-4-chloro-6-methylphenoxy)propan-2-ol

1-(benzylamino)-3-(2-bromo-4-chloro-6-methylphenoxy)propan-2-ol (PubChem CID 2796005) has the molecular formula C17H19BrClNO2 and a molecular weight of 384.70 g/mol. Its IUPAC name is 1-(benzylamino)-3-(2-bromo-4-chloro-6-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(benzylamino)-3-(2-bromo-4-chloro-6-methylphenoxy)propan-2-ol
PubChem CID2796005
Molecular FormulaC17H19BrClNO2
Molecular Weight384.70 g/mol
Exact Mass383.03
IUPAC Name1-(benzylamino)-3-(2-bromo-4-chloro-6-methylphenoxy)propan-2-ol
SMILESCc1cc(Cl)cc(Br)c1OCC(O)CNCc1ccccc1
InChIInChI=1S/C17H19BrClNO2/c1-12-7-14(19)8-16(18)17(12)22-11-15(21)10-20-9-13-5-3-2-4-6-13/h2-8,15,20-21H,9-11H2,1H3
InChIKeyRGBZKNBJCFDOGF-UHFFFAOYSA-N
XLogP3.94
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.70
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-3-(2-bromo-4-chloro-6-methylphenoxy)propan-2-ol?
The IUPAC name of 1-(benzylamino)-3-(2-bromo-4-chloro-6-methylphenoxy)propan-2-ol (CID 2796005) is 1-(benzylamino)-3-(2-bromo-4-chloro-6-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(benzylamino)-3-(2-bromo-4-chloro-6-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-(benzylamino)-3-(2-bromo-4-chloro-6-methylphenoxy)propan-2-ol is Cc1cc(Cl)cc(Br)c1OCC(O)CNCc1ccccc1.
What is the InChIKey of 1-(benzylamino)-3-(2-bromo-4-chloro-6-methylphenoxy)propan-2-ol?
The InChIKey is RGBZKNBJCFDOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO2/c1-12-7-14(19)8-16(18)17(12)22-11-15(21)10-20-9-13-5-3-2-4-6-13/h2-8,15,20-21H,9-11H2,1H3.
What are the key properties of 1-(benzylamino)-3-(2-bromo-4-chloro-6-methylphenoxy)propan-2-ol?
1-(benzylamino)-3-(2-bromo-4-chloro-6-methylphenoxy)propan-2-ol has a molecular weight of 384.70 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-3-(2-bromo-4-chloro-6-methylphenoxy)propan-2-ol is sourced from PubChem (CID 2796005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).