N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine

C17H19NO2 — CID 112722432

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine
SMILESCc1ccccc1CCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO2/c1-13-4-2-3-5-15(13)8-9-18-11-14-6-7-16-17(10-14)20-12-19-16/h2-7,10,18H,8-9,11-12H2,1H3
InChIKeyJZIAUSKNFZURCJ-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.06
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine (PubChem CID 112722432) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine
PubChem CID112722432
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine
SMILESCc1ccccc1CCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO2/c1-13-4-2-3-5-15(13)8-9-18-11-14-6-7-16-17(10-14)20-12-19-16/h2-7,10,18H,8-9,11-12H2,1H3
InChIKeyJZIAUSKNFZURCJ-UHFFFAOYSA-N
XLogP3.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine
CID 143140625
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid
CID 17367665
N-[(3-chloro-4-methylphenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 106816930
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 4719538
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine
CID 39361390
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine (CID 112722432) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine is Cc1ccccc1CCNCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine?
The InChIKey is JZIAUSKNFZURCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-13-4-2-3-5-15(13)8-9-18-11-14-6-7-16-17(10-14)20-12-19-16/h2-7,10,18H,8-9,11-12H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine has a molecular weight of 269.34 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine is sourced from PubChem (CID 112722432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).