N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine

C17H18FNO2 — CID 114871455

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine
SMILESCCC(NCc1cccc2c1OCO2)c1cccc(F)c1
InChIInChI=1S/C17H18FNO2/c1-2-15(12-5-3-7-14(18)9-12)19-10-13-6-4-8-16-17(13)21-11-20-16/h3-9,15,19H,2,10-11H2,1H3
InChIKeySLKQYDOWPJURFF-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.80
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine

N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine (PubChem CID 114871455) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine
PubChem CID114871455
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine
SMILESCCC(NCc1cccc2c1OCO2)c1cccc(F)c1
InChIInChI=1S/C17H18FNO2/c1-2-15(12-5-3-7-14(18)9-12)19-10-13-6-4-8-16-17(13)21-11-20-16/h3-9,15,19H,2,10-11H2,1H3
InChIKeySLKQYDOWPJURFF-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine
CID 61213022
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81364742
N-[(2-ethylphenyl)methyl]-1-(3-fluorophenyl)propan-1-amine
CID 114871625
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 43583718
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3-fluorophenyl)propan-1-amine
CID 114871438
2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol
CID 63068178
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364625
1-(3-fluorophenyl)-N-[(2-methoxy-3-pyridinyl)methyl]propan-1-amine
CID 114871373
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-fluorophenyl)propan-1-amine
CID 114871791
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 51952418

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine (CID 114871455) is N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine is CCC(NCc1cccc2c1OCO2)c1cccc(F)c1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine?
The InChIKey is SLKQYDOWPJURFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-2-15(12-5-3-7-14(18)9-12)19-10-13-6-4-8-16-17(13)21-11-20-16/h3-9,15,19H,2,10-11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine?
N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine has a molecular weight of 287.33 g/mol, XLogP of 3.80, 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-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine is sourced from PubChem (CID 114871455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).