N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine

C19H23NO2 — CID 143140625

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine
SMILESCCc1cccc(C)c1CCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H23NO2/c1-3-16-6-4-5-14(2)17(16)9-10-20-12-15-7-8-18-19(11-15)22-13-21-18/h4-8,11,20H,3,9-10,12-13H2,1-2H3
InChIKeyLFHVPINATFAEGX-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.62
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine (PubChem CID 143140625) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine
PubChem CID143140625
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine
SMILESCCc1cccc(C)c1CCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H23NO2/c1-3-16-6-4-5-14(2)17(16)9-10-20-12-15-7-8-18-19(11-15)22-13-21-18/h4-8,11,20H,3,9-10,12-13H2,1-2H3
InChIKeyLFHVPINATFAEGX-UHFFFAOYSA-N
XLogP3.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.62
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-methylphenyl)ethanamine
CID 112722432
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 3680251
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine
CID 39361390
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid
CID 17367665
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine (CID 143140625) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine is CCc1cccc(C)c1CCNCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine?
The InChIKey is LFHVPINATFAEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-3-16-6-4-5-14(2)17(16)9-10-20-12-15-7-8-18-19(11-15)22-13-21-18/h4-8,11,20H,3,9-10,12-13H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine has a molecular weight of 297.40 g/mol, XLogP of 3.62, 6 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-ethyl-6-methylphenyl)ethanamine is sourced from PubChem (CID 143140625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).