1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol

C16H26BrNO2 — CID 115961499

IUPAC1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol
SMILESCCC(O)COc1c(C)cc(Br)cc1CNCC(C)C
InChIInChI=1S/C16H26BrNO2/c1-5-15(19)10-20-16-12(4)6-14(17)7-13(16)9-18-8-11(2)3/h6-7,11,15,18-19H,5,8-10H2,1-4H3
InChIKeyKPMUOSOKGVBKFP-UHFFFAOYSA-N
MW344.29 g/mol
LogP3.65
Rot. Bonds8

About 1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol

1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol (PubChem CID 115961499) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol.

Molecular Properties

Compound Name1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol
PubChem CID115961499
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC Name1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol
SMILESCCC(O)COc1c(C)cc(Br)cc1CNCC(C)C
InChIInChI=1S/C16H26BrNO2/c1-5-15(19)10-20-16-12(4)6-14(17)7-13(16)9-18-8-11(2)3/h6-7,11,15,18-19H,5,8-10H2,1-4H3
InChIKeyKPMUOSOKGVBKFP-UHFFFAOYSA-N
XLogP3.65
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol with MolForge

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Related Compounds

1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol
CID 112620164
1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propan-2-ol
CID 112620396
N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 112620401
2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 115961506
4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 115961537
5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115961536
1-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]-3-ethoxypropan-2-ol
CID 115961442
N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 115961197
N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106450661
3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850872
N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 112620536
(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol
CID 51432536

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol?
The IUPAC name of 1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol (CID 115961499) is 1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol.
What is the SMILES notation for 1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol?
The canonical SMILES for 1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol is CCC(O)COc1c(C)cc(Br)cc1CNCC(C)C.
What is the InChIKey of 1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol?
The InChIKey is KPMUOSOKGVBKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-5-15(19)10-20-16-12(4)6-14(17)7-13(16)9-18-8-11(2)3/h6-7,11,15,18-19H,5,8-10H2,1-4H3.
What are the key properties of 1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol?
1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol has a molecular weight of 344.29 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol is sourced from PubChem (CID 115961499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).