N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine

C17H18FNO2 — CID 114828301

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine
SMILESCC(Cc1ccccc1F)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18FNO2/c1-12(8-14-4-2-3-5-15(14)18)19-10-13-6-7-16-17(9-13)21-11-20-16/h2-7,9,12,19H,8,10-11H2,1H3
InChIKeyYWYIOTQPAPPBRT-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.28
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine (PubChem CID 114828301) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine
PubChem CID114828301
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine
SMILESCC(Cc1ccccc1F)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18FNO2/c1-12(8-14-4-2-3-5-15(14)18)19-10-13-6-7-16-17(9-13)21-11-20-16/h2-7,9,12,19H,8,10-11H2,1H3
InChIKeyYWYIOTQPAPPBRT-UHFFFAOYSA-N
XLogP3.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]propan-2-amine
CID 115592338
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine
CID 50975457
N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine
CID 103775477
N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine
CID 61473215
3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906978
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline
CID 43194906
N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine
CID 64631127
(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-2-ylethanamine
CID 28649895
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 28617291
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]propanamide
CID 27658928
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide
CID 51565515

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine (CID 114828301) is N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine is CC(Cc1ccccc1F)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine?
The InChIKey is YWYIOTQPAPPBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-12(8-14-4-2-3-5-15(14)18)19-10-13-6-7-16-17(9-13)21-11-20-16/h2-7,9,12,19H,8,10-11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine has a molecular weight of 287.33 g/mol, XLogP of 3.28, 5 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)-1-(2-fluorophenyl)propan-2-amine is sourced from PubChem (CID 114828301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).