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

C16H16BrNO2 — CID 115556709

IUPAC1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine
SMILESCc1ccc(CNCc2cccc3c2OCO3)c(Br)c1
InChIInChI=1S/C16H16BrNO2/c1-11-5-6-12(14(17)7-11)8-18-9-13-3-2-4-15-16(13)20-10-19-15/h2-7,18H,8-10H2,1H3
InChIKeyLHPVFWXDVBSCAD-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.78
Rot. Bonds4

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

1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine (PubChem CID 115556709) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine
PubChem CID115556709
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine
SMILESCc1ccc(CNCc2cccc3c2OCO3)c(Br)c1
InChIInChI=1S/C16H16BrNO2/c1-11-5-6-12(14(17)7-11)8-18-9-13-3-2-4-15-16(13)20-10-19-15/h2-7,18H,8-10H2,1H3
InChIKeyLHPVFWXDVBSCAD-UHFFFAOYSA-N
XLogP3.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine
CID 61210593
1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine
CID 103792717
N-[(2-bromo-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115556566
2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile
CID 62307446
1-(1,3-benzodioxol-4-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 61211714
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364625
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
1-(1,3-benzodioxol-4-yl)-N-(furan-2-ylmethyl)methanamine
CID 43583250
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine
CID 63451647
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-methoxy-4-pyridinyl)methanamine
CID 60776828

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine (CID 115556709) is 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine is Cc1ccc(CNCc2cccc3c2OCO3)c(Br)c1.
What is the InChIKey of 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine?
The InChIKey is LHPVFWXDVBSCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-11-5-6-12(14(17)7-11)8-18-9-13-3-2-4-15-16(13)20-10-19-15/h2-7,18H,8-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine?
1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine has a molecular weight of 334.21 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine is sourced from PubChem (CID 115556709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).