N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methyloxolan-3-amine

C15H22BrNO3 — CID 115768773

IUPACN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methyloxolan-3-amine
SMILESCCOc1c(Br)cc(CNC2(C)CCOC2)cc1OC
InChIInChI=1S/C15H22BrNO3/c1-4-20-14-12(16)7-11(8-13(14)18-3)9-17-15(2)5-6-19-10-15/h7-8,17H,4-6,9-10H2,1-3H3
InChIKeyOZQJCUSSPNURIQ-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.12
Rot. Bonds6

About N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methyloxolan-3-amine

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methyloxolan-3-amine (PubChem CID 115768773) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methyloxolan-3-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methyloxolan-3-amine
PubChem CID115768773
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methyloxolan-3-amine
SMILESCCOc1c(Br)cc(CNC2(C)CCOC2)cc1OC
InChIInChI=1S/C15H22BrNO3/c1-4-20-14-12(16)7-11(8-13(14)18-3)9-17-15(2)5-6-19-10-15/h7-8,17H,4-6,9-10H2,1-3H3
InChIKeyOZQJCUSSPNURIQ-UHFFFAOYSA-N
XLogP3.12
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(2,2-difluoroethoxy)-3,5-dimethoxyphenyl]methyl]-3-methyloxan-3-amine
CID 166208826
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79866711
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine
CID 115866429
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594116
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 43622939
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methyloxan-3-amine
CID 103897497
(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol
CID 40726286
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979677
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292090
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448708
1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine
CID 60958221

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methyloxolan-3-amine?
The IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methyloxolan-3-amine (CID 115768773) is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methyloxolan-3-amine.
What is the SMILES notation for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methyloxolan-3-amine?
The canonical SMILES for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methyloxolan-3-amine is CCOc1c(Br)cc(CNC2(C)CCOC2)cc1OC.
What is the InChIKey of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methyloxolan-3-amine?
The InChIKey is OZQJCUSSPNURIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-4-20-14-12(16)7-11(8-13(14)18-3)9-17-15(2)5-6-19-10-15/h7-8,17H,4-6,9-10H2,1-3H3.
What are the key properties of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methyloxolan-3-amine?
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methyloxolan-3-amine has a molecular weight of 344.25 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methyloxolan-3-amine is sourced from PubChem (CID 115768773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).