6-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C17H25BrN2O — CID 114947481

IUPAC6-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCN(Cc1ccc(Br)cc1)CC1(N)C2CCOC2C1(C)C
InChIInChI=1S/C17H25BrN2O/c1-16(2)15-14(8-9-21-15)17(16,19)11-20(3)10-12-4-6-13(18)7-5-12/h4-7,14-15H,8-11,19H2,1-3H3
InChIKeyYUMICTAXHIMQGH-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.02
Rot. Bonds4

About 6-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

6-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 114947481) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 6-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name6-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID114947481
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name6-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCN(Cc1ccc(Br)cc1)CC1(N)C2CCOC2C1(C)C
InChIInChI=1S/C17H25BrN2O/c1-16(2)15-14(8-9-21-15)17(16,19)11-20(3)10-12-4-6-13(18)7-5-12/h4-7,14-15H,8-11,19H2,1-3H3
InChIKeyYUMICTAXHIMQGH-UHFFFAOYSA-N
XLogP3.02
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 6-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 114947481) is 6-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 6-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 6-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CN(Cc1ccc(Br)cc1)CC1(N)C2CCOC2C1(C)C.
What is the InChIKey of 6-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is YUMICTAXHIMQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-16(2)15-14(8-9-21-15)17(16,19)11-20(3)10-12-4-6-13(18)7-5-12/h4-7,14-15H,8-11,19H2,1-3H3.
What are the key properties of 6-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
6-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 353.30 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 114947481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).