1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine

C13H18BrNO2 — CID 61276590

IUPAC1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
SMILESCNC(c1ccc(OC)cc1Br)C1CCOC1
InChIInChI=1S/C13H18BrNO2/c1-15-13(9-5-6-17-8-9)11-4-3-10(16-2)7-12(11)14/h3-4,7,9,13,15H,5-6,8H2,1-2H3
InChIKeyWSEXGXIDFADQPX-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.75
Rot. Bonds4

About 1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine

1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine (PubChem CID 61276590) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine.

Molecular Properties

Compound Name1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
PubChem CID61276590
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
SMILESCNC(c1ccc(OC)cc1Br)C1CCOC1
InChIInChI=1S/C13H18BrNO2/c1-15-13(9-5-6-17-8-9)11-4-3-10(16-2)7-12(11)14/h3-4,7,9,13,15H,5-6,8H2,1-2H3
InChIKeyWSEXGXIDFADQPX-UHFFFAOYSA-N
XLogP2.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-4-methoxyphenyl)-(oxolan-3-yl)methanol
CID 61277701
N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine
CID 62905667
1-(2-chloro-4-methoxyphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 55132757
1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 81473942
4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane
CID 62906753
[(2,4-dimethoxyphenyl)-(oxolan-3-yl)methyl]hydrazine
CID 105229519
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 61276605
1-(4-bromonaphthalen-1-yl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 79597072
3-[(2-bromo-4-methoxyphenyl)-chloromethyl]oxane
CID 63014030
N-[(4-methoxy-2-methylphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276557
1-(2-fluoro-4,5-dimethoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 62866756
N-methyl-1-(oxolan-3-yl)-1-(4-propan-2-yloxyphenyl)methanamine
CID 61276553

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine?
The IUPAC name of 1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine (CID 61276590) is 1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine.
What is the SMILES notation for 1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine?
The canonical SMILES for 1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine is CNC(c1ccc(OC)cc1Br)C1CCOC1.
What is the InChIKey of 1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine?
The InChIKey is WSEXGXIDFADQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-15-13(9-5-6-17-8-9)11-4-3-10(16-2)7-12(11)14/h3-4,7,9,13,15H,5-6,8H2,1-2H3.
What are the key properties of 1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine?
1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine has a molecular weight of 300.20 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine is sourced from PubChem (CID 61276590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).