2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol

C14H22BrNO2 — CID 115137594

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol
SMILESCOc1ccc(Br)cc1CN(C)C(CO)C(C)C
InChIInChI=1S/C14H22BrNO2/c1-10(2)13(9-17)16(3)8-11-7-12(15)5-6-14(11)18-4/h5-7,10,13,17H,8-9H2,1-4H3
InChIKeyUGVVDRFHPZLYBN-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.91
Rot. Bonds6

About 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol

2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol (PubChem CID 115137594) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol
PubChem CID115137594
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol
SMILESCOc1ccc(Br)cc1CN(C)C(CO)C(C)C
InChIInChI=1S/C14H22BrNO2/c1-10(2)13(9-17)16(3)8-11-7-12(15)5-6-14(11)18-4/h5-7,10,13,17H,8-9H2,1-4H3
InChIKeyUGVVDRFHPZLYBN-UHFFFAOYSA-N
XLogP2.91
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,5-dimethoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115137582
2-[(3-ethyl-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115137605
3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 117040347
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide
CID 93367470
2-N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-N,3-dimethylbutane-1,2-diamine
CID 115138344
(2R)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267692
(2S)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(2-methylpropyl)propanamide
CID 52519987
2-[(5-bromo-2-methoxyphenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 30983525
2-[(2-bromophenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115137658
2-[(5-bromo-2-methoxyphenyl)methylamino]propan-1-ol
CID 43499460
2-[[2-(5-bromo-2-methoxyphenyl)ethylamino]methyl]-3-methylbutan-1-ol
CID 115252199
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2-dimethylbutan-1-amine
CID 54971591

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol (CID 115137594) is 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol is COc1ccc(Br)cc1CN(C)C(CO)C(C)C.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol?
The InChIKey is UGVVDRFHPZLYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-10(2)13(9-17)16(3)8-11-7-12(15)5-6-14(11)18-4/h5-7,10,13,17H,8-9H2,1-4H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol?
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol has a molecular weight of 316.24 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 115137594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).