N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine

C14H18BrNO3 — CID 104587817

IUPACN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine
SMILESCOC1CC(NCc2cc(Br)c3c(c2)OCCO3)C1
InChIInChI=1S/C14H18BrNO3/c1-17-11-6-10(7-11)16-8-9-4-12(15)14-13(5-9)18-2-3-19-14/h4-5,10-11,16H,2-3,6-8H2,1H3
InChIKeyHSLQXRAAHYSISY-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.49
Rot. Bonds4

About N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine (PubChem CID 104587817) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine
PubChem CID104587817
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine
SMILESCOC1CC(NCc2cc(Br)c3c(c2)OCCO3)C1
InChIInChI=1S/C14H18BrNO3/c1-17-11-6-10(7-11)16-8-9-4-12(15)14-13(5-9)18-2-3-19-14/h4-5,10-11,16H,2-3,6-8H2,1H3
InChIKeyHSLQXRAAHYSISY-UHFFFAOYSA-N
XLogP2.49
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine with MolForge

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Related Compounds

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine
CID 115652898
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylcyclohexan-1-amine
CID 64743162
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine
CID 61210655
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methoxypropan-2-amine
CID 43143903
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylcyclopentan-1-amine
CID 63278131
5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine
CID 115696385
methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 43723662
4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol
CID 103876219
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 60590073
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634716

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine (CID 104587817) is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine is COC1CC(NCc2cc(Br)c3c(c2)OCCO3)C1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine?
The InChIKey is HSLQXRAAHYSISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-17-11-6-10(7-11)16-8-9-4-12(15)14-13(5-9)18-2-3-19-14/h4-5,10-11,16H,2-3,6-8H2,1H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine?
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine has a molecular weight of 328.21 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine is sourced from PubChem (CID 104587817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).