N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline

C17H19NO2 — CID 43583678

IUPACN-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline
SMILESCCCc1ccc(NCc2cccc3c2OCO3)cc1
InChIInChI=1S/C17H19NO2/c1-2-4-13-7-9-15(10-8-13)18-11-14-5-3-6-16-17(14)20-12-19-16/h3,5-10,18H,2,4,11-12H2,1H3
InChIKeyYFASFJWWCFAADH-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.98
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline

N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline (PubChem CID 43583678) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline
PubChem CID43583678
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline
SMILESCCCc1ccc(NCc2cccc3c2OCO3)cc1
InChIInChI=1S/C17H19NO2/c1-2-4-13-7-9-15(10-8-13)18-11-14-5-3-6-16-17(14)20-12-19-16/h3,5-10,18H,2,4,11-12H2,1H3
InChIKeyYFASFJWWCFAADH-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline
CID 43583834
N-(1,3-benzodioxol-4-ylmethyl)naphthalen-2-amine
CID 43680230
N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline
CID 166247612
[3-(1,3-benzodioxol-4-ylmethylamino)phenyl]methanol
CID 43714991
N-(1,3-benzodioxol-4-ylmethyl)-6-propylpyrimidin-4-amine
CID 61242269
N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propylpyrimidin-4-amine
CID 106194190
1-(1,3-benzodioxol-4-yl)-N-ethoxymethanamine
CID 82710463
N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732597
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406
N-[(2-methoxyphenyl)methyl]-4-propylaniline
CID 29045646
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583494
N-(1,3-benzodioxol-4-ylmethyl)ethanesulfonamide
CID 47372906

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline (CID 43583678) is N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline is CCCc1ccc(NCc2cccc3c2OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline?
The InChIKey is YFASFJWWCFAADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-2-4-13-7-9-15(10-8-13)18-11-14-5-3-6-16-17(14)20-12-19-16/h3,5-10,18H,2,4,11-12H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline?
N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline has a molecular weight of 269.34 g/mol, XLogP of 3.98, 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)-4-propylaniline is sourced from PubChem (CID 43583678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).