N-[1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine

C16H25NO3 — CID 20617375

IUPACN-[1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine
SMILESCCC(NCC(C)C)c1cc(OC)c(C)c2c1OCO2
InChIInChI=1S/C16H25NO3/c1-6-13(17-8-10(2)3)12-7-14(18-5)11(4)15-16(12)20-9-19-15/h7,10,13,17H,6,8-9H2,1-5H3
InChIKeyWLZKPFQKBUGDTJ-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.43
Rot. Bonds6

About N-[1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine

N-[1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine (PubChem CID 20617375) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-[1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine
PubChem CID20617375
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC NameN-[1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine
SMILESCCC(NCC(C)C)c1cc(OC)c(C)c2c1OCO2
InChIInChI=1S/C16H25NO3/c1-6-13(17-8-10(2)3)12-7-14(18-5)11(4)15-16(12)20-9-19-15/h7,10,13,17H,6,8-9H2,1-5H3
InChIKeyWLZKPFQKBUGDTJ-UHFFFAOYSA-N
XLogP3.43
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine?
The IUPAC name of N-[1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine (CID 20617375) is N-[1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine is CCC(NCC(C)C)c1cc(OC)c(C)c2c1OCO2.
What is the InChIKey of N-[1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine?
The InChIKey is WLZKPFQKBUGDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-6-13(17-8-10(2)3)12-7-14(18-5)11(4)15-16(12)20-9-19-15/h7,10,13,17H,6,8-9H2,1-5H3.
What are the key properties of N-[1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine?
N-[1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine has a molecular weight of 279.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)propyl]-2-methylpropan-1-amine is sourced from PubChem (CID 20617375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).