N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine

C17H19NO2 — CID 61213022

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine
SMILESCCC(NCc1cccc2c1OCO2)c1ccccc1
InChIInChI=1S/C17H19NO2/c1-2-15(13-7-4-3-5-8-13)18-11-14-9-6-10-16-17(14)20-12-19-16/h3-10,15,18H,2,11-12H2,1H3
InChIKeyGKIRVPDBASFJDV-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.66
Rot. Bonds5

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

N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine (PubChem CID 61213022) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine
PubChem CID61213022
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine
SMILESCCC(NCc1cccc2c1OCO2)c1ccccc1
InChIInChI=1S/C17H19NO2/c1-2-15(13-7-4-3-5-8-13)18-11-14-9-6-10-16-17(14)20-12-19-16/h3-10,15,18H,2,11-12H2,1H3
InChIKeyGKIRVPDBASFJDV-UHFFFAOYSA-N
XLogP3.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine
CID 114871455
1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride
CID 56809194
2-[(1-phenylpropylamino)methyl]phenol
CID 62305715
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364625
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
(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
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpropan-1-amine
CID 43203759
2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
CID 79254249
2-[(1-phenylpropylamino)methyl]aniline
CID 66418456
4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43583442

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine (CID 61213022) is N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine is CCC(NCc1cccc2c1OCO2)c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine?
The InChIKey is GKIRVPDBASFJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-2-15(13-7-4-3-5-8-13)18-11-14-9-6-10-16-17(14)20-12-19-16/h3-10,15,18H,2,11-12H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine?
N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine has a molecular weight of 269.34 g/mol, XLogP of 3.66, 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-phenylpropan-1-amine is sourced from PubChem (CID 61213022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).