1-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]methanamine

C16H17NO2 — CID 777006

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]methanamine
SMILESCc1cccc(CNCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H17NO2/c1-12-3-2-4-13(7-12)9-17-10-14-5-6-15-16(8-14)19-11-18-15/h2-8,17H,9-11H2,1H3
InChIKeyZBTXVYBPJZGWDX-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.01
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]methanamine (PubChem CID 777006) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]methanamine
PubChem CID777006
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]methanamine
SMILESCc1cccc(CNCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H17NO2/c1-12-3-2-4-13(7-12)9-17-10-14-5-6-15-16(8-14)19-11-18-15/h2-8,17H,9-11H2,1H3
InChIKeyZBTXVYBPJZGWDX-UHFFFAOYSA-N
XLogP3.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]methanamine (CID 777006) is 1-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]methanamine is Cc1cccc(CNCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]methanamine?
The InChIKey is ZBTXVYBPJZGWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-12-3-2-4-13(7-12)9-17-10-14-5-6-15-16(8-14)19-11-18-15/h2-8,17H,9-11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]methanamine has a molecular weight of 255.32 g/mol, XLogP of 3.01, 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-5-yl)-N-[(3-methylphenyl)methyl]methanamine is sourced from PubChem (CID 777006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).