3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol

C13H20BrNO2 — CID 111469026

IUPAC3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
SMILESCOc1ccc(CNC(C)(C)CCO)cc1Br
InChIInChI=1S/C13H20BrNO2/c1-13(2,6-7-16)15-9-10-4-5-12(17-3)11(14)8-10/h4-5,8,15-16H,6-7,9H2,1-3H3
InChIKeyCHQXVQXHYDNHDG-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.71
Rot. Bonds6

About 3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol

3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 111469026) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
PubChem CID111469026
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
SMILESCOc1ccc(CNC(C)(C)CCO)cc1Br
InChIInChI=1S/C13H20BrNO2/c1-13(2,6-7-16)15-9-10-4-5-12(17-3)11(14)8-10/h4-5,8,15-16H,6-7,9H2,1-3H3
InChIKeyCHQXVQXHYDNHDG-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 111469020
3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 115702691
2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol
CID 111977072
2-[2-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol
CID 115133534
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]ethanol
CID 63063539
2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788704
N-[(3,4-dimethoxyphenyl)methyl]-2-methylpentan-2-amine
CID 113234422
5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol
CID 29223834
N-[(4-methoxy-3-methylphenyl)methyl]-2-methylpentan-2-amine
CID 115621623
1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119209
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]aniline
CID 43229311

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol (CID 111469026) is 3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol is COc1ccc(CNC(C)(C)CCO)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is CHQXVQXHYDNHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-13(2,6-7-16)15-9-10-4-5-12(17-3)11(14)8-10/h4-5,8,15-16H,6-7,9H2,1-3H3.
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 302.21 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 111469026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).