2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride

C18H23BrClNO2 — CID 17157143

IUPAC2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)NCc1ccc(OCc2ccccc2)c(Br)c1.Cl
InChIInChI=1S/C18H22BrNO2.ClH/c1-18(2,13-21)20-11-15-8-9-17(16(19)10-15)22-12-14-6-4-3-5-7-14;/h3-10,20-21H,11-13H2,1-2H3;1H
InChIKeyPWCZBSXLIOUQJF-UHFFFAOYSA-N
MW400.74 g/mol
LogP4.31
Rot. Bonds7

About 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride

2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride (PubChem CID 17157143) has the molecular formula C18H23BrClNO2 and a molecular weight of 400.74 g/mol. Its IUPAC name is 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
PubChem CID17157143
Molecular FormulaC18H23BrClNO2
Molecular Weight400.74 g/mol
Exact Mass399.06
IUPAC Name2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)NCc1ccc(OCc2ccccc2)c(Br)c1.Cl
InChIInChI=1S/C18H22BrNO2.ClH/c1-18(2,13-21)20-11-15-8-9-17(16(19)10-15)22-12-14-6-4-3-5-7-14;/h3-10,20-21H,11-13H2,1-2H3;1H
InChIKeyPWCZBSXLIOUQJF-UHFFFAOYSA-N
XLogP4.31
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-phenylmethoxyphenyl)methyl]hydroxylamine
CID 117493046
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine;hydrochloride
CID 17156869
2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol
CID 17157109
2-methyl-2-[(2-phenylmethoxyphenyl)methylamino]propan-1-ol
CID 834073
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 17057061
N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63062502
4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid
CID 17158211
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17157670
N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215801
2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17289552
2-bromo-4-tert-butyl-1-phenylmethoxybenzene
CID 15152030
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]ethanol
CID 63063539

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride?
The IUPAC name of 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride (CID 17157143) is 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride.
What is the SMILES notation for 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride?
The canonical SMILES for 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride is CC(C)(CO)NCc1ccc(OCc2ccccc2)c(Br)c1.Cl.
What is the InChIKey of 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride?
The InChIKey is PWCZBSXLIOUQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO2.ClH/c1-18(2,13-21)20-11-15-8-9-17(16(19)10-15)22-12-14-6-4-3-5-7-14;/h3-10,20-21H,11-13H2,1-2H3;1H.
What are the key properties of 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride?
2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride has a molecular weight of 400.74 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride is sourced from PubChem (CID 17157143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).