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

C17H19NO2 — CID 81364625

IUPAC(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
SMILESCc1cccc([C@H](C)NCc2cccc3c2OCO3)c1
InChIInChI=1S/C17H19NO2/c1-12-5-3-6-14(9-12)13(2)18-10-15-7-4-8-16-17(15)20-11-19-16/h3-9,13,18H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyIDYNRXNLLZEVCU-ZDUSSCGKSA-N
MW269.34 g/mol
LogP3.57
Rot. Bonds4

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

(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine (PubChem CID 81364625) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
PubChem CID81364625
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
SMILESCc1cccc([C@H](C)NCc2cccc3c2OCO3)c1
InChIInChI=1S/C17H19NO2/c1-12-5-3-6-14(9-12)13(2)18-10-15-7-4-8-16-17(15)20-11-19-16/h3-9,13,18H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyIDYNRXNLLZEVCU-ZDUSSCGKSA-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-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81364742
(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81369208
6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81369234
2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol
CID 61212273
(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
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 43583718
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 43612771
N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine
CID 61213022
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 43583627
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine?
The IUPAC name of (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine (CID 81364625) is (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine?
The canonical SMILES for (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine is Cc1cccc([C@H](C)NCc2cccc3c2OCO3)c1.
What is the InChIKey of (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine?
The InChIKey is IDYNRXNLLZEVCU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19NO2/c1-12-5-3-6-14(9-12)13(2)18-10-15-7-4-8-16-17(15)20-11-19-16/h3-9,13,18H,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine?
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-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 (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine is sourced from PubChem (CID 81364625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).