(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

C16H16BrNO2 — CID 43629713

IUPAC(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESCc1cc(Br)ccc1C(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16BrNO2/c1-10-8-12(17)3-4-13(10)16(18)11-2-5-14-15(9-11)20-7-6-19-14/h2-5,8-9,16H,6-7,18H2,1H3
InChIKeyHCPYCWPIDYTDQJ-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.58
Rot. Bonds2

About (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (PubChem CID 43629713) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
PubChem CID43629713
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESCc1cc(Br)ccc1C(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16BrNO2/c1-10-8-12(17)3-4-13(10)16(18)11-2-5-14-15(9-11)20-7-6-19-14/h2-5,8-9,16H,6-7,18H2,1H3
InChIKeyHCPYCWPIDYTDQJ-UHFFFAOYSA-N
XLogP3.58
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 65308179
(4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43186704
(4-bromo-2-methylphenyl)-(3,4-dihydro-2H-chromen-6-yl)methanamine
CID 61026459
1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43629800
7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437497
(5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43148998
2,3-dihydro-1,4-benzodioxin-6-yl-(2-methylfuran-3-yl)methanamine
CID 43384340
2,3-dihydro-1,4-benzodioxin-6-yl-(2,5-dimethylfuran-3-yl)methanamine
CID 43463994
(2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 107538576
(4-bromo-2-methylphenyl)-(3,4-dichlorophenyl)methanamine
CID 43629765
5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline
CID 43729592
(3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 63194485

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The IUPAC name of (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (CID 43629713) is (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.
What is the SMILES notation for (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The canonical SMILES for (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is Cc1cc(Br)ccc1C(N)c1ccc2c(c1)OCCO2.
What is the InChIKey of (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The InChIKey is HCPYCWPIDYTDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-10-8-12(17)3-4-13(10)16(18)11-2-5-14-15(9-11)20-7-6-19-14/h2-5,8-9,16H,6-7,18H2,1H3.
What are the key properties of (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine has a molecular weight of 334.21 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is sourced from PubChem (CID 43629713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).