N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine

C16H23NO2 — CID 115890316

IUPACN-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine
SMILESC=CCC(C)NC(C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H23NO2/c1-4-5-12(2)17-13(3)6-7-14-8-9-15-16(10-14)19-11-18-15/h4,8-10,12-13,17H,1,5-7,11H2,2-3H3
InChIKeyHCFGBBNPNAXOBX-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.29
Rot. Bonds7

About N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine

N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine (PubChem CID 115890316) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine
PubChem CID115890316
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine
SMILESC=CCC(C)NC(C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H23NO2/c1-4-5-12(2)17-13(3)6-7-14-8-9-15-16(10-14)19-11-18-15/h4,8-10,12-13,17H,1,5-7,11H2,2-3H3
InChIKeyHCFGBBNPNAXOBX-UHFFFAOYSA-N
XLogP3.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414
4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine
CID 115721747
1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol
CID 122677545
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline
CID 43194906
N'-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 119164692
4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid
CID 131886135
4-(1,3-benzodioxol-5-yl)-N-(pyrazin-2-ylmethyl)butan-2-amine
CID 167849866
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-3-methylcyclopentan-1-amine
CID 115714684
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine
CID 103786905

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine (CID 115890316) is N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine is C=CCC(C)NC(C)CCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine?
The InChIKey is HCFGBBNPNAXOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-5-12(2)17-13(3)6-7-14-8-9-15-16(10-14)19-11-18-15/h4,8-10,12-13,17H,1,5-7,11H2,2-3H3.
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine?
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine has a molecular weight of 261.37 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine is sourced from PubChem (CID 115890316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).