4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine

C14H21NO2 — CID 117342934

IUPAC4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine
SMILESCC(C)c1cc2c(cc1CCCCN)OCO2
InChIInChI=1S/C14H21NO2/c1-10(2)12-8-14-13(16-9-17-14)7-11(12)5-3-4-6-15/h7-8,10H,3-6,9,15H2,1-2H3
InChIKeyDKSADXFEZROXRP-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.82
Rot. Bonds5

About 4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine

4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine (PubChem CID 117342934) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine.

Molecular Properties

Compound Name4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine
PubChem CID117342934
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine
SMILESCC(C)c1cc2c(cc1CCCCN)OCO2
InChIInChI=1S/C14H21NO2/c1-10(2)12-8-14-13(16-9-17-14)7-11(12)5-3-4-6-15/h7-8,10H,3-6,9,15H2,1-2H3
InChIKeyDKSADXFEZROXRP-UHFFFAOYSA-N
XLogP2.82
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.82
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

4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
CID 117421949
4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117396050
3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine
CID 117359483
5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole
CID 117311969
7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601
4-(2,4-difluoro-5-propan-2-ylphenyl)butan-1-amine
CID 117327284
2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117378866
4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117413725
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride
CID 171232796
4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine
CID 117359470
4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117439882
1-(6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117345188

Frequently Asked Questions

What is the IUPAC name of 4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine?
The IUPAC name of 4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine (CID 117342934) is 4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine.
What is the SMILES notation for 4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine?
The canonical SMILES for 4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine is CC(C)c1cc2c(cc1CCCCN)OCO2.
What is the InChIKey of 4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine?
The InChIKey is DKSADXFEZROXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(2)12-8-14-13(16-9-17-14)7-11(12)5-3-4-6-15/h7-8,10H,3-6,9,15H2,1-2H3.
What are the key properties of 4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine?
4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine is sourced from PubChem (CID 117342934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).