(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine

C18H18BrNO4 — CID 30613755

IUPAC(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
SMILESC[C@H](NCc1cc(Br)c2c(c1)OCO2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18BrNO4/c1-11(13-2-3-15-16(8-13)22-5-4-21-15)20-9-12-6-14(19)18-17(7-12)23-10-24-18/h2-3,6-8,11,20H,4-5,9-10H2,1H3/t11-/m0/s1
InChIKeyXGFSUMJPUQTRJF-NSHDSACASA-N
MW392.25 g/mol
LogP3.80
Rot. Bonds4

About (1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine

(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine (PubChem CID 30613755) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is (1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
PubChem CID30613755
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
SMILESC[C@H](NCc1cc(Br)c2c(c1)OCO2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18BrNO4/c1-11(13-2-3-15-16(8-13)22-5-4-21-15)20-9-12-6-14(19)18-17(7-12)23-10-24-18/h2-3,6-8,11,20H,4-5,9-10H2,1H3/t11-/m0/s1
InChIKeyXGFSUMJPUQTRJF-NSHDSACASA-N
XLogP3.80
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine
CID 60597759
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 30614726
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 55378485
(1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine
CID 78951106
2-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476848
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 43222055
(1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81403651
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methoxypropan-2-amine
CID 43143903
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
CID 93082286
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888
(1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 28643531

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine?
The IUPAC name of (1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine (CID 30613755) is (1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine?
The canonical SMILES for (1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine is C[C@H](NCc1cc(Br)c2c(c1)OCO2)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine?
The InChIKey is XGFSUMJPUQTRJF-NSHDSACASA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-11(13-2-3-15-16(8-13)22-5-4-21-15)20-9-12-6-14(19)18-17(7-12)23-10-24-18/h2-3,6-8,11,20H,4-5,9-10H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine?
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine has a molecular weight of 392.25 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine is sourced from PubChem (CID 30613755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).