2-[(2-bromo-4-methylphenyl)methyl-propan-2-ylamino]ethanol

C13H20BrNO — CID 115880081

IUPAC2-[(2-bromo-4-methylphenyl)methyl-propan-2-ylamino]ethanol
SMILESCc1ccc(CN(CCO)C(C)C)c(Br)c1
InChIInChI=1S/C13H20BrNO/c1-10(2)15(6-7-16)9-12-5-4-11(3)8-13(12)14/h4-5,8,10,16H,6-7,9H2,1-3H3
InChIKeyPYIPPEWNICRPPP-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.96
Rot. Bonds5

About 2-[(2-bromo-4-methylphenyl)methyl-propan-2-ylamino]ethanol

2-[(2-bromo-4-methylphenyl)methyl-propan-2-ylamino]ethanol (PubChem CID 115880081) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylphenyl)methyl-propan-2-ylamino]ethanol.

Molecular Properties

Compound Name2-[(2-bromo-4-methylphenyl)methyl-propan-2-ylamino]ethanol
PubChem CID115880081
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name2-[(2-bromo-4-methylphenyl)methyl-propan-2-ylamino]ethanol
SMILESCc1ccc(CN(CCO)C(C)C)c(Br)c1
InChIInChI=1S/C13H20BrNO/c1-10(2)15(6-7-16)9-12-5-4-11(3)8-13(12)14/h4-5,8,10,16H,6-7,9H2,1-3H3
InChIKeyPYIPPEWNICRPPP-UHFFFAOYSA-N
XLogP2.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]ethanol
CID 115880050
2-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]ethanol
CID 115970192
2-[(2,5-difluorophenyl)methyl-propan-2-ylamino]ethanol
CID 62021731
N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine
CID 63387791
2-[(2-bromo-4-methylphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115882400
2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-6-methylphenol
CID 115903809
2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 43574659
2-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol
CID 60696343
2-[(4,5-dimethoxy-2-methylphenyl)methyl-propan-2-ylamino]ethanol
CID 60696434
3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 102767374
methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate
CID 102767003
3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide
CID 102774520

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylphenyl)methyl-propan-2-ylamino]ethanol?
The IUPAC name of 2-[(2-bromo-4-methylphenyl)methyl-propan-2-ylamino]ethanol (CID 115880081) is 2-[(2-bromo-4-methylphenyl)methyl-propan-2-ylamino]ethanol.
What is the SMILES notation for 2-[(2-bromo-4-methylphenyl)methyl-propan-2-ylamino]ethanol?
The canonical SMILES for 2-[(2-bromo-4-methylphenyl)methyl-propan-2-ylamino]ethanol is Cc1ccc(CN(CCO)C(C)C)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methylphenyl)methyl-propan-2-ylamino]ethanol?
The InChIKey is PYIPPEWNICRPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-10(2)15(6-7-16)9-12-5-4-11(3)8-13(12)14/h4-5,8,10,16H,6-7,9H2,1-3H3.
What are the key properties of 2-[(2-bromo-4-methylphenyl)methyl-propan-2-ylamino]ethanol?
2-[(2-bromo-4-methylphenyl)methyl-propan-2-ylamino]ethanol has a molecular weight of 286.21 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methylphenyl)methyl-propan-2-ylamino]ethanol is sourced from PubChem (CID 115880081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).