(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine

C17H19NO2 — CID 81349856

IUPAC(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
SMILESCc1ccc([C@@H](C)NCc2cccc3c2OCO3)cc1
InChIInChI=1S/C17H19NO2/c1-12-6-8-14(9-7-12)13(2)18-10-15-4-3-5-16-17(15)20-11-19-16/h3-9,13,18H,10-11H2,1-2H3/t13-/m1/s1
InChIKeyCSFGRSCNXDXMTN-CYBMUJFWSA-N
MW269.34 g/mol
LogP3.57
Rot. Bonds4

About (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine

(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine (PubChem CID 81349856) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
PubChem CID81349856
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
SMILESCc1ccc([C@@H](C)NCc2cccc3c2OCO3)cc1
InChIInChI=1S/C17H19NO2/c1-12-6-8-14(9-7-12)13(2)18-10-15-4-3-5-16-17(15)20-11-19-16/h3-9,13,18H,10-11H2,1-2H3/t13-/m1/s1
InChIKeyCSFGRSCNXDXMTN-CYBMUJFWSA-N
XLogP3.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81348346
(1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81347629
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364625
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 43612771
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81364742
2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol
CID 61212273
(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 81347851
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 43583627
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154
(1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine
CID 81395734
2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
CID 79254249

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine?
The IUPAC name of (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine (CID 81349856) is (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine?
The canonical SMILES for (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine is Cc1ccc([C@@H](C)NCc2cccc3c2OCO3)cc1.
What is the InChIKey of (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine?
The InChIKey is CSFGRSCNXDXMTN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19NO2/c1-12-6-8-14(9-7-12)13(2)18-10-15-4-3-5-16-17(15)20-11-19-16/h3-9,13,18H,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine?
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine has a molecular weight of 269.34 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine is sourced from PubChem (CID 81349856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).