N-[(2-bromo-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

C17H18BrNO2 — CID 115556566

IUPACN-[(2-bromo-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESCc1ccc(CNCc2ccc3c(c2)OCCO3)c(Br)c1
InChIInChI=1S/C17H18BrNO2/c1-12-2-4-14(15(18)8-12)11-19-10-13-3-5-16-17(9-13)21-7-6-20-16/h2-5,8-9,19H,6-7,10-11H2,1H3
InChIKeyDNFUCBBDJFKCNL-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.82
Rot. Bonds4

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

N-[(2-bromo-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (PubChem CID 115556566) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
PubChem CID115556566
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESCc1ccc(CNCc2ccc3c(c2)OCCO3)c(Br)c1
InChIInChI=1S/C17H18BrNO2/c1-12-2-4-14(15(18)8-12)11-19-10-13-3-5-16-17(9-13)21-7-6-20-16/h2-5,8-9,19H,6-7,10-11H2,1H3
InChIKeyDNFUCBBDJFKCNL-UHFFFAOYSA-N
XLogP3.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4-dimethylphenyl)methyl]methanamine
CID 28643467
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,5-dimethylphenyl)methyl]methanamine
CID 60658379
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 55378485
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 106816117
1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine
CID 115556709
1-(4-bromophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870879
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 28617291
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine
CID 62312995
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208300
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (CID 115556566) is N-[(2-bromo-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is Cc1ccc(CNCc2ccc3c(c2)OCCO3)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The InChIKey is DNFUCBBDJFKCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12-2-4-14(15(18)8-12)11-19-10-13-3-5-16-17(9-13)21-7-6-20-16/h2-5,8-9,19H,6-7,10-11H2,1H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
N-[(2-bromo-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine has a molecular weight of 348.24 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is sourced from PubChem (CID 115556566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).