N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-2-methylpropan-1-amine

C14H21NO2 — CID 748680

IUPACN-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-2-methylpropan-1-amine
SMILESCC(C)CNCC1OCc2ccccc2CO1
InChIInChI=1S/C14H21NO2/c1-11(2)7-15-8-14-16-9-12-5-3-4-6-13(12)10-17-14/h3-6,11,14-15H,7-10H2,1-2H3
InChIKeyZEKYUNSJZVNFLX-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.31
Rot. Bonds4

About N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-2-methylpropan-1-amine

N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-2-methylpropan-1-amine (PubChem CID 748680) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-2-methylpropan-1-amine
PubChem CID748680
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC NameN-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-2-methylpropan-1-amine
SMILESCC(C)CNCC1OCc2ccccc2CO1
InChIInChI=1S/C14H21NO2/c1-11(2)7-15-8-14-16-9-12-5-3-4-6-13(12)10-17-14/h3-6,11,14-15H,7-10H2,1-2H3
InChIKeyZEKYUNSJZVNFLX-UHFFFAOYSA-N
XLogP2.31
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-2-methylpropan-1-amine?
The IUPAC name of N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-2-methylpropan-1-amine (CID 748680) is N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-2-methylpropan-1-amine.
What is the SMILES notation for N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-2-methylpropan-1-amine?
The canonical SMILES for N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-2-methylpropan-1-amine is CC(C)CNCC1OCc2ccccc2CO1.
What is the InChIKey of N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-2-methylpropan-1-amine?
The InChIKey is ZEKYUNSJZVNFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11(2)7-15-8-14-16-9-12-5-3-4-6-13(12)10-17-14/h3-6,11,14-15H,7-10H2,1-2H3.
What are the key properties of N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-2-methylpropan-1-amine?
N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-2-methylpropan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-2-methylpropan-1-amine is sourced from PubChem (CID 748680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).