2-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]butan-1-ol

C13H20BrNO2 — CID 116959867

IUPAC2-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]butan-1-ol
SMILESCCC(CO)C(NC)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H20BrNO2/c1-4-9(8-16)13(15-2)10-5-6-12(17-3)11(14)7-10/h5-7,9,13,15-16H,4,8H2,1-3H3
InChIKeyCMKQLZOVZREEBR-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.74
Rot. Bonds6

About 2-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]butan-1-ol

2-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]butan-1-ol (PubChem CID 116959867) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]butan-1-ol.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]butan-1-ol
PubChem CID116959867
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name2-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]butan-1-ol
SMILESCCC(CO)C(NC)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H20BrNO2/c1-4-9(8-16)13(15-2)10-5-6-12(17-3)11(14)7-10/h5-7,9,13,15-16H,4,8H2,1-3H3
InChIKeyCMKQLZOVZREEBR-UHFFFAOYSA-N
XLogP2.74
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-1-amine
CID 43487704
(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol
CID 11390954
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
2-ethyl-1-(4-methoxy-3-methylphenyl)-N-methylhexan-1-amine
CID 43487417
2-bromo-4-(1-bromo-2-methylbutyl)-1-methoxybenzene
CID 63436190
3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol
CID 65036741
2-(aminomethyl)-4-(3-bromo-4-methoxyphenyl)hexan-1-ol
CID 83926083
2-[(4-ethylsulfanylphenyl)-(methylamino)methyl]butan-1-ol
CID 116959909
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
(1R)-1-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 93189097
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propan-1-ol
CID 83926098
1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859158

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]butan-1-ol?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]butan-1-ol (CID 116959867) is 2-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]butan-1-ol.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]butan-1-ol?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]butan-1-ol is CCC(CO)C(NC)c1ccc(OC)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]butan-1-ol?
The InChIKey is CMKQLZOVZREEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-4-9(8-16)13(15-2)10-5-6-12(17-3)11(14)7-10/h5-7,9,13,15-16H,4,8H2,1-3H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]butan-1-ol?
2-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]butan-1-ol has a molecular weight of 302.21 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]butan-1-ol is sourced from PubChem (CID 116959867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).