1-[(2-bromo-5-chlorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol

C13H20BrClN2O — CID 103838920

IUPAC1-[(2-bromo-5-chlorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol
SMILESCN(C)CC(C)(O)CNCc1cc(Cl)ccc1Br
InChIInChI=1S/C13H20BrClN2O/c1-13(18,9-17(2)3)8-16-7-10-6-11(15)4-5-12(10)14/h4-6,16,18H,7-9H2,1-3H3
InChIKeyGNDIWUGFVJRPQV-UHFFFAOYSA-N
MW335.67 g/mol
LogP2.50
Rot. Bonds6

About 1-[(2-bromo-5-chlorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol

1-[(2-bromo-5-chlorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol (PubChem CID 103838920) has the molecular formula C13H20BrClN2O and a molecular weight of 335.67 g/mol. Its IUPAC name is 1-[(2-bromo-5-chlorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(2-bromo-5-chlorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol
PubChem CID103838920
Molecular FormulaC13H20BrClN2O
Molecular Weight335.67 g/mol
Exact Mass334.04
IUPAC Name1-[(2-bromo-5-chlorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol
SMILESCN(C)CC(C)(O)CNCc1cc(Cl)ccc1Br
InChIInChI=1S/C13H20BrClN2O/c1-13(18,9-17(2)3)8-16-7-10-6-11(15)4-5-12(10)14/h4-6,16,18H,7-9H2,1-3H3
InChIKeyGNDIWUGFVJRPQV-UHFFFAOYSA-N
XLogP2.50
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.67
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-chlorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol?
The IUPAC name of 1-[(2-bromo-5-chlorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol (CID 103838920) is 1-[(2-bromo-5-chlorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(2-bromo-5-chlorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol?
The canonical SMILES for 1-[(2-bromo-5-chlorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol is CN(C)CC(C)(O)CNCc1cc(Cl)ccc1Br.
What is the InChIKey of 1-[(2-bromo-5-chlorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol?
The InChIKey is GNDIWUGFVJRPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2O/c1-13(18,9-17(2)3)8-16-7-10-6-11(15)4-5-12(10)14/h4-6,16,18H,7-9H2,1-3H3.
What are the key properties of 1-[(2-bromo-5-chlorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol?
1-[(2-bromo-5-chlorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol has a molecular weight of 335.67 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-chlorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol is sourced from PubChem (CID 103838920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).