[3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol

C13H20BrNO2 — CID 114062387

IUPAC[3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol
SMILESCC(C)OCCN(C)c1ccc(CO)cc1Br
InChIInChI=1S/C13H20BrNO2/c1-10(2)17-7-6-15(3)13-5-4-11(9-16)8-12(13)14/h4-5,8,10,16H,6-7,9H2,1-3H3
InChIKeyQPSXLSOPAFCFRA-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.80
Rot. Bonds6

About [3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol

[3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol (PubChem CID 114062387) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is [3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol.

Molecular Properties

Compound Name[3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol
PubChem CID114062387
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name[3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol
SMILESCC(C)OCCN(C)c1ccc(CO)cc1Br
InChIInChI=1S/C13H20BrNO2/c1-10(2)17-7-6-15(3)13-5-4-11(9-16)8-12(13)14/h4-5,8,10,16H,6-7,9H2,1-3H3
InChIKeyQPSXLSOPAFCFRA-UHFFFAOYSA-N
XLogP2.80
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

Benzenemethanol, 4-amino-3,5-dibromo-alpha-((ethylmethylamino)methyl)-
CID 217230
Benzenemethanol, 4-amino-3,5-dibromo-alpha-((diethylamino)methyl)-
CID 217231
1-(4-Amino-3,5-dibromophenyl)-2-(dipropylamino)ethan-1-ol
CID 217232
[5-Bromo-2-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methanol
CID 69277972
[5-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methanol
CID 143325436
1-(4-Amino-3-bromo-5-fluorophenyl)-2-(diethylamino)ethanol
CID 154339755
1-(3-Fluoro-4-morpholin-4-ylphenyl)ethanol
CID 16769427
(1R)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethanol
CID 29891816
(1S)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethanol
CID 29891818
[4-(2,6-Dimethylmorpholin-4-yl)-3-fluorophenyl]methanol
CID 43121033
[3-Fluoro-4-(2-methylmorpholin-4-yl)phenyl]methanol
CID 43121042
1-[4-(2,6-Dimethylmorpholin-4-yl)-3-fluorophenyl]ethanol
CID 43505906

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol?
The IUPAC name of [3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol (CID 114062387) is [3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol.
What is the SMILES notation for [3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol?
The canonical SMILES for [3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol is CC(C)OCCN(C)c1ccc(CO)cc1Br.
What is the InChIKey of [3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol?
The InChIKey is QPSXLSOPAFCFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-10(2)17-7-6-15(3)13-5-4-11(9-16)8-12(13)14/h4-5,8,10,16H,6-7,9H2,1-3H3.
What are the key properties of [3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol?
[3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol has a molecular weight of 302.21 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol is sourced from PubChem (CID 114062387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).