1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol

C16H26BrNO2 — CID 66001084

IUPAC1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
SMILESCOc1ccc(CC(C)(O)CCNCC(C)C)cc1Br
InChIInChI=1S/C16H26BrNO2/c1-12(2)11-18-8-7-16(3,19)10-13-5-6-15(20-4)14(17)9-13/h5-6,9,12,18-19H,7-8,10-11H2,1-4H3
InChIKeyZPEDZQZJEIPUEU-UHFFFAOYSA-N
MW344.29 g/mol
LogP3.39
Rot. Bonds8

About 1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol

1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol (PubChem CID 66001084) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
PubChem CID66001084
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
SMILESCOc1ccc(CC(C)(O)CCNCC(C)C)cc1Br
InChIInChI=1S/C16H26BrNO2/c1-12(2)11-18-8-7-16(3,19)10-13-5-6-15(20-4)14(17)9-13/h5-6,9,12,18-19H,7-8,10-11H2,1-4H3
InChIKeyZPEDZQZJEIPUEU-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81034908
1-(3-fluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66000874
2-methyl-4-(2-methylpropylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 66002862
1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66002474
2-(2-methoxy-5-methylphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66003662
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119209
2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149674
2-(5-chloro-2-methoxyphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66002672
1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 106273662
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene
CID 55027647

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol (CID 66001084) is 1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol is COc1ccc(CC(C)(O)CCNCC(C)C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
The InChIKey is ZPEDZQZJEIPUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-12(2)11-18-8-7-16(3,19)10-13-5-6-15(20-4)14(17)9-13/h5-6,9,12,18-19H,7-8,10-11H2,1-4H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol has a molecular weight of 344.29 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol is sourced from PubChem (CID 66001084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).