N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine

C15H21Br2NO2 — CID 103769043

IUPACN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
SMILESCOc1c(Br)cc(Br)cc1CNC(C)C1CCOCC1
InChIInChI=1S/C15H21Br2NO2/c1-10(11-3-5-20-6-4-11)18-9-12-7-13(16)8-14(17)15(12)19-2/h7-8,10-11,18H,3-6,9H2,1-2H3
InChIKeyPCJIMFZZDPUCHY-UHFFFAOYSA-N
MW407.15 g/mol
LogP4.12
Rot. Bonds5

About N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine (PubChem CID 103769043) has the molecular formula C15H21Br2NO2 and a molecular weight of 407.15 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
PubChem CID103769043
Molecular FormulaC15H21Br2NO2
Molecular Weight407.15 g/mol
Exact Mass404.99
IUPAC NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
SMILESCOc1c(Br)cc(Br)cc1CNC(C)C1CCOCC1
InChIInChI=1S/C15H21Br2NO2/c1-10(11-3-5-20-6-4-11)18-9-12-7-13(16)8-14(17)15(12)19-2/h7-8,10-11,18H,3-6,9H2,1-2H3
InChIKeyPCJIMFZZDPUCHY-UHFFFAOYSA-N
XLogP4.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.15
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-cyclopentyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
CID 81386867
(1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
CID 81389601
(1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 97102481
N-[(3,5-dibromo-2-methoxyphenyl)methyl]cyclopropanamine
CID 4719896
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769004
4-methoxy-2-[[1-(oxan-4-yl)ethylamino]methyl]phenol
CID 103902332
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769090
4-[(3,5-dibromo-2-methoxyphenyl)methylamino]pentan-2-ol
CID 113376063
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 115644565
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine
CID 114115104
2,4,6-tribromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 63425377
N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine
CID 113244948

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine?
The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine (CID 103769043) is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine.
What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine?
The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine is COc1c(Br)cc(Br)cc1CNC(C)C1CCOCC1.
What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine?
The InChIKey is PCJIMFZZDPUCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO2/c1-10(11-3-5-20-6-4-11)18-9-12-7-13(16)8-14(17)15(12)19-2/h7-8,10-11,18H,3-6,9H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine?
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine has a molecular weight of 407.15 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine is sourced from PubChem (CID 103769043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).