3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol

C13H20BrNO2 — CID 115133943

IUPAC3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol
SMILESCOc1ccc(N(C)C(C)(C)CCO)cc1Br
InChIInChI=1S/C13H20BrNO2/c1-13(2,7-8-16)15(3)10-5-6-12(17-4)11(14)9-10/h5-6,9,16H,7-8H2,1-4H3
InChIKeyIODCDRGVZXQYEQ-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.05
Rot. Bonds5

About 3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol

3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol (PubChem CID 115133943) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol
PubChem CID115133943
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol
SMILESCOc1ccc(N(C)C(C)(C)CCO)cc1Br
InChIInChI=1S/C13H20BrNO2/c1-13(2,7-8-16)15(3)10-5-6-12(17-4)11(14)9-10/h5-6,9,16H,7-8H2,1-4H3
InChIKeyIODCDRGVZXQYEQ-UHFFFAOYSA-N
XLogP3.05
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate
CID 115128349
3-(5-ethyl-2-methoxy-N-methylanilino)-3-methylbutan-1-ol
CID 115133960
methyl N-(3-bromo-4-methoxyphenyl)-N-methylcarbamate
CID 115190454
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115134121
3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 111469026
[1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol
CID 115243340
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115134117
[3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol
CID 115248882
4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid
CID 115163676
N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine
CID 115201089
2-N-(3-tert-butyl-4-methoxyphenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 115131743
5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one
CID 115236332

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol?
The IUPAC name of 3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol (CID 115133943) is 3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol.
What is the SMILES notation for 3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol?
The canonical SMILES for 3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol is COc1ccc(N(C)C(C)(C)CCO)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol?
The InChIKey is IODCDRGVZXQYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-13(2,7-8-16)15(3)10-5-6-12(17-4)11(14)9-10/h5-6,9,16H,7-8H2,1-4H3.
What are the key properties of 3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol?
3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol has a molecular weight of 302.21 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol is sourced from PubChem (CID 115133943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).