4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine

C14H21NO2 — CID 98014825

IUPAC4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO2/c1-11(2)15-8-4-3-5-12-6-7-13-14(9-12)17-10-16-13/h6-7,9,11,15H,3-5,8,10H2,1-2H3
InChIKeyXMLACUJSJLUMDJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.74
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine

4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine (PubChem CID 98014825) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine
PubChem CID98014825
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO2/c1-11(2)15-8-4-3-5-12-6-7-13-14(9-12)17-10-16-13/h6-7,9,11,15H,3-5,8,10H2,1-2H3
InChIKeyXMLACUJSJLUMDJ-UHFFFAOYSA-N
XLogP2.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206548
5-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine
CID 62452164
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine
CID 103903591
3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine
CID 20687152
N-propan-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-amine
CID 65305272
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine
CID 65300764
(2R)-2-amino-N-[3-(1,3-benzodioxol-5-yl)propyl]propanamide
CID 14620802
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine
CID 103786905
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
CID 14809521
(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
CID 163079449
6-(3,4-dimethylphenyl)-N-propan-2-ylhexan-1-amine
CID 65308314

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine (CID 98014825) is 4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine is CC(C)NCCCCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine?
The InChIKey is XMLACUJSJLUMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11(2)15-8-4-3-5-12-6-7-13-14(9-12)17-10-16-13/h6-7,9,11,15H,3-5,8,10H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine?
4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 98014825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).