4-(1,3-benzodioxol-5-yloxy)-2-(2-methylphenyl)butan-1-amine

C18H21NO3 — CID 82138216

IUPAC4-(1,3-benzodioxol-5-yloxy)-2-(2-methylphenyl)butan-1-amine
SMILESCc1ccccc1C(CN)CCOc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO3/c1-13-4-2-3-5-16(13)14(11-19)8-9-20-15-6-7-17-18(10-15)22-12-21-17/h2-7,10,14H,8-9,11-12,19H2,1H3
InChIKeyXZHIVGCOCRPXGY-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.24
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yloxy)-2-(2-methylphenyl)butan-1-amine

4-(1,3-benzodioxol-5-yloxy)-2-(2-methylphenyl)butan-1-amine (PubChem CID 82138216) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxy)-2-(2-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxy)-2-(2-methylphenyl)butan-1-amine
PubChem CID82138216
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name4-(1,3-benzodioxol-5-yloxy)-2-(2-methylphenyl)butan-1-amine
SMILESCc1ccccc1C(CN)CCOc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO3/c1-13-4-2-3-5-16(13)14(11-19)8-9-20-15-6-7-17-18(10-15)22-12-21-17/h2-7,10,14H,8-9,11-12,19H2,1H3
InChIKeyXZHIVGCOCRPXGY-UHFFFAOYSA-N
XLogP3.24
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-phenylsulfanylethoxy)-1,3-benzodioxole
CID 79404002
2-[2-[2-(1,3-benzodioxol-5-yloxy)ethoxy]ethoxy]ethanamine
CID 82353580
3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline
CID 39372047
2-(1,3-benzodioxol-5-yloxy)propan-1-amine
CID 22688832
1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
CID 14809521
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
4-(1,3-benzodioxol-5-yloxy)-2-(propan-2-ylamino)butanamide
CID 63039494
4-(4-chloro-3-methylphenoxy)-2-phenylbutan-1-amine
CID 82138850
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine
CID 82080454
1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine
CID 82354144
3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline
CID 43509360

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-2-(2-methylphenyl)butan-1-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-2-(2-methylphenyl)butan-1-amine (CID 82138216) is 4-(1,3-benzodioxol-5-yloxy)-2-(2-methylphenyl)butan-1-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxy)-2-(2-methylphenyl)butan-1-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxy)-2-(2-methylphenyl)butan-1-amine is Cc1ccccc1C(CN)CCOc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxy)-2-(2-methylphenyl)butan-1-amine?
The InChIKey is XZHIVGCOCRPXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13-4-2-3-5-16(13)14(11-19)8-9-20-15-6-7-17-18(10-15)22-12-21-17/h2-7,10,14H,8-9,11-12,19H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yloxy)-2-(2-methylphenyl)butan-1-amine?
4-(1,3-benzodioxol-5-yloxy)-2-(2-methylphenyl)butan-1-amine has a molecular weight of 299.37 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxy)-2-(2-methylphenyl)butan-1-amine is sourced from PubChem (CID 82138216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).