N-[(2-bromo-5-chlorophenyl)methyl]-4-methyloxan-4-amine

C13H17BrClNO — CID 115758053

IUPACN-[(2-bromo-5-chlorophenyl)methyl]-4-methyloxan-4-amine
SMILESCC1(NCc2cc(Cl)ccc2Br)CCOCC1
InChIInChI=1S/C13H17BrClNO/c1-13(4-6-17-7-5-13)16-9-10-8-11(15)2-3-12(10)14/h2-3,8,16H,4-7,9H2,1H3
InChIKeyBRFUEDYCOOFNHH-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.76
Rot. Bonds3

About N-[(2-bromo-5-chlorophenyl)methyl]-4-methyloxan-4-amine

N-[(2-bromo-5-chlorophenyl)methyl]-4-methyloxan-4-amine (PubChem CID 115758053) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]-4-methyloxan-4-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]-4-methyloxan-4-amine
PubChem CID115758053
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]-4-methyloxan-4-amine
SMILESCC1(NCc2cc(Cl)ccc2Br)CCOCC1
InChIInChI=1S/C13H17BrClNO/c1-13(4-6-17-7-5-13)16-9-10-8-11(15)2-3-12(10)14/h2-3,8,16H,4-7,9H2,1H3
InChIKeyBRFUEDYCOOFNHH-UHFFFAOYSA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline
CID 115297761
1-(2-bromo-5-chlorophenyl)-N-[(1-methylcyclohexyl)methyl]methanamine
CID 114094772
N-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine
CID 115758109
2,6-dibromo-N-[(2-bromo-5-chlorophenyl)methyl]-4-methylaniline
CID 66161248
1-(2-bromo-5-chlorophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719676
N-[(2-bromo-5-chlorophenyl)methyl]oxan-3-amine
CID 66161345
N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115660141
N-[(2-bromo-5-chlorophenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 66161061
N-[(2-bromophenyl)methyl]-1-methylcyclopentan-1-amine
CID 61365185
N-[(2-bromo-5-chlorophenyl)methyl]-2,4,6-trimethylaniline
CID 66159560
N-[(2,6-difluorophenyl)methyl]-4-methyloxan-4-amine
CID 113491017
N-[(2-bromo-5-chlorophenyl)methyl]cyclopentanamine
CID 66158673

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-4-methyloxan-4-amine?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-4-methyloxan-4-amine (CID 115758053) is N-[(2-bromo-5-chlorophenyl)methyl]-4-methyloxan-4-amine.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-4-methyloxan-4-amine?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-4-methyloxan-4-amine is CC1(NCc2cc(Cl)ccc2Br)CCOCC1.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-4-methyloxan-4-amine?
The InChIKey is BRFUEDYCOOFNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-13(4-6-17-7-5-13)16-9-10-8-11(15)2-3-12(10)14/h2-3,8,16H,4-7,9H2,1H3.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-4-methyloxan-4-amine?
N-[(2-bromo-5-chlorophenyl)methyl]-4-methyloxan-4-amine has a molecular weight of 318.64 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chlorophenyl)methyl]-4-methyloxan-4-amine is sourced from PubChem (CID 115758053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).