N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine

C18H20BrNO3 — CID 134029103

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
SMILESCOc1ccc(Br)cc1CNC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H20BrNO3/c1-12(13-3-5-17-18(10-13)23-8-7-22-17)20-11-14-9-15(19)4-6-16(14)21-2/h3-6,9-10,12,20H,7-8,11H2,1-2H3
InChIKeyZSJNUNWJWZLXNM-UHFFFAOYSA-N
MW378.27 g/mol
LogP4.08
Rot. Bonds5

About N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine

N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine (PubChem CID 134029103) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
PubChem CID134029103
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
SMILESCOc1ccc(Br)cc1CNC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H20BrNO3/c1-12(13-3-5-17-18(10-13)23-8-7-22-17)20-11-14-9-15(19)4-6-16(14)21-2/h3-6,9-10,12,20H,7-8,11H2,1-2H3
InChIKeyZSJNUNWJWZLXNM-UHFFFAOYSA-N
XLogP4.08
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine with MolForge

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Related Compounds

(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,5-dimethoxyphenyl)methyl]ethanamine
CID 95586350
(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81349676
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 60945297
2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82944908
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43217110
N-[(5-bromo-2-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 43230890
(5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43148998
(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine
CID 78950918
(E)-3-(5-bromo-2-methoxyphenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 55360634
(1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 28643531
N-[(5-bromo-2-methoxyphenyl)methyl]-5-methylhexan-2-amine
CID 43087547
N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 43230891

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine (CID 134029103) is N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine is COc1ccc(Br)cc1CNC(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine?
The InChIKey is ZSJNUNWJWZLXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-12(13-3-5-17-18(10-13)23-8-7-22-17)20-11-14-9-15(19)4-6-16(14)21-2/h3-6,9-10,12,20H,7-8,11H2,1-2H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine?
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine has a molecular weight of 378.27 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine is sourced from PubChem (CID 134029103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).