1-[2-(1,3-benzodioxol-4-yl)butyl]cyclopropan-1-amine

C14H19NO2 — CID 83911793

IUPAC1-[2-(1,3-benzodioxol-4-yl)butyl]cyclopropan-1-amine
SMILESCCC(CC1(N)CC1)c1cccc2c1OCO2
InChIInChI=1S/C14H19NO2/c1-2-10(8-14(15)6-7-14)11-4-3-5-12-13(11)17-9-16-12/h3-5,10H,2,6-9,15H2,1H3
InChIKeyWLHWYEUQVRACPF-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.79
Rot. Bonds4

About 1-[2-(1,3-benzodioxol-4-yl)butyl]cyclopropan-1-amine

1-[2-(1,3-benzodioxol-4-yl)butyl]cyclopropan-1-amine (PubChem CID 83911793) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-4-yl)butyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-4-yl)butyl]cyclopropan-1-amine
PubChem CID83911793
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-[2-(1,3-benzodioxol-4-yl)butyl]cyclopropan-1-amine
SMILESCCC(CC1(N)CC1)c1cccc2c1OCO2
InChIInChI=1S/C14H19NO2/c1-2-10(8-14(15)6-7-14)11-4-3-5-12-13(11)17-9-16-12/h3-5,10H,2,6-9,15H2,1H3
InChIKeyWLHWYEUQVRACPF-UHFFFAOYSA-N
XLogP2.79
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-4-yl)propan-1-amine
CID 55283444
(1R)-1-(1,3-benzodioxol-4-yl)propan-1-amine;hydrochloride
CID 171205176
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride
CID 171264923
3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine
CID 67852886
(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 66513528
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961
(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine
CID 130692389
(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
CID 171224743
(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol
CID 131279088
3-(1,3-benzodioxol-4-yl)octanoic acid
CID 54473866
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile
CID 130857097
(S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191395

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-4-yl)butyl]cyclopropan-1-amine?
The IUPAC name of 1-[2-(1,3-benzodioxol-4-yl)butyl]cyclopropan-1-amine (CID 83911793) is 1-[2-(1,3-benzodioxol-4-yl)butyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-4-yl)butyl]cyclopropan-1-amine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-4-yl)butyl]cyclopropan-1-amine is CCC(CC1(N)CC1)c1cccc2c1OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-4-yl)butyl]cyclopropan-1-amine?
The InChIKey is WLHWYEUQVRACPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-10(8-14(15)6-7-14)11-4-3-5-12-13(11)17-9-16-12/h3-5,10H,2,6-9,15H2,1H3.
What are the key properties of 1-[2-(1,3-benzodioxol-4-yl)butyl]cyclopropan-1-amine?
1-[2-(1,3-benzodioxol-4-yl)butyl]cyclopropan-1-amine has a molecular weight of 233.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-4-yl)butyl]cyclopropan-1-amine is sourced from PubChem (CID 83911793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).