1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine

C13H18BrNO — CID 115856457

IUPAC1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
SMILESCNC(c1cc(C)cc(Br)c1)C1CCOC1
InChIInChI=1S/C13H18BrNO/c1-9-5-11(7-12(14)6-9)13(15-2)10-3-4-16-8-10/h5-7,10,13,15H,3-4,8H2,1-2H3
InChIKeyMYDBUAZONSUSJC-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.05
Rot. Bonds3

About 1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine

1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine (PubChem CID 115856457) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
PubChem CID115856457
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
SMILESCNC(c1cc(C)cc(Br)c1)C1CCOC1
InChIInChI=1S/C13H18BrNO/c1-9-5-11(7-12(14)6-9)13(15-2)10-3-4-16-8-10/h5-7,10,13,15H,3-4,8H2,1-2H3
InChIKeyMYDBUAZONSUSJC-UHFFFAOYSA-N
XLogP3.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluoro-3,5-dimethylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 65298857
1-(3-fluoro-5-methylphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 79703603
1-(3,4-dimethylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 61271037
1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 81473942
1-(5-bromo-3-pyridinyl)-N-methyl-1-(oxan-3-yl)methanamine
CID 107136699
1-(4-fluorophenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 61273212
1-(3,5-dimethylphenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016685
[(3-bromo-5-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 105325550
N-methyl-1-(5-methylfuran-3-yl)-1-(oxan-3-yl)methanamine
CID 107139171
N-methyl-1-(oxolan-3-yl)-1-(4-propan-2-yloxyphenyl)methanamine
CID 61276553
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 61276605
N-[1-(3,5-dimethylphenyl)ethyl]-1-(oxolan-3-yl)ethanamine
CID 115718211

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine (CID 115856457) is 1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine is CNC(c1cc(C)cc(Br)c1)C1CCOC1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine?
The InChIKey is MYDBUAZONSUSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9-5-11(7-12(14)6-9)13(15-2)10-3-4-16-8-10/h5-7,10,13,15H,3-4,8H2,1-2H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine?
1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine has a molecular weight of 284.20 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine is sourced from PubChem (CID 115856457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).