1-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]methanamine

C17H18BrNO4 — CID 1369286

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]methanamine
SMILESCOc1cc(Br)c(CNCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C17H18BrNO4/c1-20-15-6-12(13(18)7-16(15)21-2)9-19-8-11-3-4-14-17(5-11)23-10-22-14/h3-7,19H,8-10H2,1-2H3
InChIKeySORLVLVLDYYASG-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.48
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]methanamine (PubChem CID 1369286) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]methanamine
PubChem CID1369286
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]methanamine
SMILESCOc1cc(Br)c(CNCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C17H18BrNO4/c1-20-15-6-12(13(18)7-16(15)21-2)9-19-8-11-3-4-14-17(5-11)23-10-22-14/h3-7,19H,8-10H2,1-2H3
InChIKeySORLVLVLDYYASG-UHFFFAOYSA-N
XLogP3.48
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]methanamine (CID 1369286) is 1-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]methanamine is COc1cc(Br)c(CNCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]methanamine?
The InChIKey is SORLVLVLDYYASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-20-15-6-12(13(18)7-16(15)21-2)9-19-8-11-3-4-14-17(5-11)23-10-22-14/h3-7,19H,8-10H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]methanamine has a molecular weight of 380.24 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]methanamine is sourced from PubChem (CID 1369286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).