1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol

C14H22BrNO2 — CID 111119237

IUPAC1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
SMILESCOc1ccc(Br)cc1CNCC(O)C(C)(C)C
InChIInChI=1S/C14H22BrNO2/c1-14(2,3)13(17)9-16-8-10-7-11(15)5-6-12(10)18-4/h5-7,13,16-17H,8-9H2,1-4H3
InChIKeyFASQBJDIFKDNMG-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.95
Rot. Bonds5

About 1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol

1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol (PubChem CID 111119237) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
PubChem CID111119237
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
SMILESCOc1ccc(Br)cc1CNCC(O)C(C)(C)C
InChIInChI=1S/C14H22BrNO2/c1-14(2,3)13(17)9-16-8-10-7-11(15)5-6-12(10)18-4/h5-7,13,16-17H,8-9H2,1-4H3
InChIKeyFASQBJDIFKDNMG-UHFFFAOYSA-N
XLogP2.95
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,5-dimethoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119235
5-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentan-2-ol
CID 111448910
1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119209
3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine
CID 115119678
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid
CID 115256091
1-[(5-bromo-2-methoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 75924267
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
3-[(5-bromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949899
(2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 51996904
2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222898
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205817

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol (CID 111119237) is 1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol is COc1ccc(Br)cc1CNCC(O)C(C)(C)C.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol?
The InChIKey is FASQBJDIFKDNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-14(2,3)13(17)9-16-8-10-7-11(15)5-6-12(10)18-4/h5-7,13,16-17H,8-9H2,1-4H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol?
1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol has a molecular weight of 316.24 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 111119237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).