1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine

C16H24BrNO2 — CID 115816968

IUPAC1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
SMILESCNC(CCC1CCCO1)Cc1cc(Br)ccc1OC
InChIInChI=1S/C16H24BrNO2/c1-18-14(6-7-15-4-3-9-20-15)11-12-10-13(17)5-8-16(12)19-2/h5,8,10,14-15,18H,3-4,6-7,9,11H2,1-2H3
InChIKeySLECMJQRAOUYDS-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.55
Rot. Bonds7

About 1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine

1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine (PubChem CID 115816968) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
PubChem CID115816968
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
SMILESCNC(CCC1CCCO1)Cc1cc(Br)ccc1OC
InChIInChI=1S/C16H24BrNO2/c1-18-14(6-7-15-4-3-9-20-15)11-12-10-13(17)5-8-16(12)19-2/h5,8,10,14-15,18H,3-4,6-7,9,11H2,1-2H3
InChIKeySLECMJQRAOUYDS-UHFFFAOYSA-N
XLogP3.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol
CID 115779296
1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 115844482
1-(5-bromo-2-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine
CID 115817102
1-(2-bromo-5-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 115843578
1-(5-bromo-2-methoxyphenyl)-3-cyclopentyl-N-methylpropan-2-amine
CID 115817547
1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 104993158
1-(2-bromo-3-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 105020405
1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156172
4-(5-bromo-2-methoxyphenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 115346330
1-(5-bromo-2-methoxyphenyl)-5-methoxy-N-methylpentan-2-amine
CID 65092395
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63953943
1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156118

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine (CID 115816968) is 1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine is CNC(CCC1CCCO1)Cc1cc(Br)ccc1OC.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine?
The InChIKey is SLECMJQRAOUYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-18-14(6-7-15-4-3-9-20-15)11-12-10-13(17)5-8-16(12)19-2/h5,8,10,14-15,18H,3-4,6-7,9,11H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine?
1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine has a molecular weight of 342.28 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine is sourced from PubChem (CID 115816968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).