(1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine

C18H21NO2 — CID 81347629

IUPAC(1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
SMILESCc1ccc([C@H](C)NCc2cccc3c2OCCO3)cc1
InChIInChI=1S/C18H21NO2/c1-13-6-8-15(9-7-13)14(2)19-12-16-4-3-5-17-18(16)21-11-10-20-17/h3-9,14,19H,10-12H2,1-2H3/t14-/m0/s1
InChIKeyVULGVRMXAKBBTH-AWEZNQCLSA-N
MW283.37 g/mol
LogP3.62
Rot. Bonds4

About (1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine

(1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine (PubChem CID 81347629) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
PubChem CID81347629
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
SMILESCc1ccc([C@H](C)NCc2cccc3c2OCCO3)cc1
InChIInChI=1S/C18H21NO2/c1-13-6-8-15(9-7-13)14(2)19-12-16-4-3-5-17-18(16)21-11-10-20-17/h3-9,14,19H,10-12H2,1-2H3/t14-/m0/s1
InChIKeyVULGVRMXAKBBTH-AWEZNQCLSA-N
XLogP3.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.62
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
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 43583718
(1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine
CID 81395734
(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
(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol
CID 93187642
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-ethylpentan-2-amine
CID 63843116
(2S)-2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propane-1,2-diamine
CID 104867725
2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutane-1,2-diamine
CID 114176310
(1S)-1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
CID 81374034
(1R)-1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
CID 81374221

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine?
The IUPAC name of (1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine (CID 81347629) is (1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine?
The canonical SMILES for (1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine is Cc1ccc([C@H](C)NCc2cccc3c2OCCO3)cc1.
What is the InChIKey of (1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine?
The InChIKey is VULGVRMXAKBBTH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-6-8-15(9-7-13)14(2)19-12-16-4-3-5-17-18(16)21-11-10-20-17/h3-9,14,19H,10-12H2,1-2H3/t14-/m0/s1.
What are the key properties of (1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine?
(1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine has a molecular weight of 283.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine is sourced from PubChem (CID 81347629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).