N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine

C14H16BrNO2 — CID 106225900

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H16BrNO2/c1-3-5-11(4-2)16-8-10-6-12(15)14-13(7-10)17-9-18-14/h2,6-7,11,16H,3,5,8-9H2,1H3
InChIKeyNCALQMVOAUHQDO-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.07
Rot. Bonds5

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine (PubChem CID 106225900) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine
PubChem CID106225900
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H16BrNO2/c1-3-5-11(4-2)16-8-10-6-12(15)14-13(7-10)17-9-18-14/h2,6-7,11,16H,3,5,8-9H2,1H3
InChIKeyNCALQMVOAUHQDO-UHFFFAOYSA-N
XLogP3.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hexan-3-amine
CID 55033069
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine
CID 54949952
2-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476848
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide
CID 43221795
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 43222055
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720725
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 30614726
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64570670
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115324956

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine (CID 106225900) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine?
The InChIKey is NCALQMVOAUHQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-3-5-11(4-2)16-8-10-6-12(15)14-13(7-10)17-9-18-14/h2,6-7,11,16H,3,5,8-9H2,1H3.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine has a molecular weight of 310.19 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine is sourced from PubChem (CID 106225900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).