3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol

C17H28BrNO — CID 107871875

IUPAC3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol
SMILESCC(C)CCN(CCC(C)C)Cc1cc(O)ccc1Br
InChIInChI=1S/C17H28BrNO/c1-13(2)7-9-19(10-8-14(3)4)12-15-11-16(20)5-6-17(15)18/h5-6,11,13-14,20H,7-10,12H2,1-4H3
InChIKeyWJDTYYLPARUIKI-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.05
Rot. Bonds8

About 3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol

3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol (PubChem CID 107871875) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol.

Molecular Properties

Compound Name3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol
PubChem CID107871875
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol
SMILESCC(C)CCN(CCC(C)C)Cc1cc(O)ccc1Br
InChIInChI=1S/C17H28BrNO/c1-13(2)7-9-19(10-8-14(3)4)12-15-11-16(20)5-6-17(15)18/h5-6,11,13-14,20H,7-10,12H2,1-4H3
InChIKeyWJDTYYLPARUIKI-UHFFFAOYSA-N
XLogP5.05
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-[[ethyl(2-methylbutyl)amino]methyl]phenol
CID 82983837
4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol
CID 82977711
4-bromo-3-[[butyl(ethyl)amino]methyl]phenol
CID 82974913
2-[[bis(3-methylbutyl)amino]methyl]phenol
CID 107871853
2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid
CID 122040276
4-bromo-3-(2-hydroxypropyl)phenol
CID 117333494
4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol
CID 82982203
N-[2-[(2-bromo-5-hydroxyphenyl)methyl-methylamino]ethyl]-2-methylpropanamide
CID 75471098
N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 107870844
4-bromo-3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]phenol
CID 82981104
4-bromo-3-prop-2-enylphenol
CID 59860912
3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline
CID 107869315

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol?
The IUPAC name of 3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol (CID 107871875) is 3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol.
What is the SMILES notation for 3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol?
The canonical SMILES for 3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol is CC(C)CCN(CCC(C)C)Cc1cc(O)ccc1Br.
What is the InChIKey of 3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol?
The InChIKey is WJDTYYLPARUIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-13(2)7-9-19(10-8-14(3)4)12-15-11-16(20)5-6-17(15)18/h5-6,11,13-14,20H,7-10,12H2,1-4H3.
What are the key properties of 3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol?
3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol has a molecular weight of 342.32 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol is sourced from PubChem (CID 107871875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).