N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine

C18H21NO2 — CID 62312995

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine
SMILESCc1cccc(CCNCc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H21NO2/c1-14-3-2-4-15(11-14)7-8-19-13-16-5-6-17-18(12-16)21-10-9-20-17/h2-6,11-12,19H,7-10,13H2,1H3
InChIKeyPZYVLVRTBKILNM-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.10
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine (PubChem CID 62312995) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine
PubChem CID62312995
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine
SMILESCc1cccc(CCNCc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H21NO2/c1-14-3-2-4-15(11-14)7-8-19-13-16-5-6-17-18(12-16)21-10-9-20-17/h2-6,11-12,19H,7-10,13H2,1H3
InChIKeyPZYVLVRTBKILNM-UHFFFAOYSA-N
XLogP3.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.10
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

2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]methyl]benzonitrile
CID 43824545
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 104747301
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,5-dimethylphenyl)methyl]methanamine
CID 60658379
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730058
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(3-methylphenyl)methanesulfonamide
CID 110314205
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(furan-2-yl)ethanamine
CID 43395343
N-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62314975
4-[[2-(3-methylphenyl)ethylamino]methyl]phenol
CID 62314610
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanediamine
CID 115226007
2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 3680251

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine (CID 62312995) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine is Cc1cccc(CCNCc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine?
The InChIKey is PZYVLVRTBKILNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-14-3-2-4-15(11-14)7-8-19-13-16-5-6-17-18(12-16)21-10-9-20-17/h2-6,11-12,19H,7-10,13H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine has a molecular weight of 283.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine is sourced from PubChem (CID 62312995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).