N-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine

C14H19NO3 — CID 43512398

IUPACN-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine
SMILESCC(C)NC1CCCOc2cc3c(cc21)OCO3
InChIInChI=1S/C14H19NO3/c1-9(2)15-11-4-3-5-16-12-7-14-13(6-10(11)12)17-8-18-14/h6-7,9,11,15H,3-5,8H2,1-2H3
InChIKeyKVXIRZRLEZYBHE-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.63
Rot. Bonds2

About N-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine

N-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine (PubChem CID 43512398) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine.

Molecular Properties

Compound NameN-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine
PubChem CID43512398
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine
SMILESCC(C)NC1CCCOc2cc3c(cc21)OCO3
InChIInChI=1S/C14H19NO3/c1-9(2)15-11-4-3-5-16-12-7-14-13(6-10(11)12)17-8-18-14/h6-7,9,11,15H,3-5,8H2,1-2H3
InChIKeyKVXIRZRLEZYBHE-UHFFFAOYSA-N
XLogP2.63
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine?
The IUPAC name of N-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine (CID 43512398) is N-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine.
What is the SMILES notation for N-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine?
The canonical SMILES for N-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine is CC(C)NC1CCCOc2cc3c(cc21)OCO3.
What is the InChIKey of N-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine?
The InChIKey is KVXIRZRLEZYBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(2)15-11-4-3-5-16-12-7-14-13(6-10(11)12)17-8-18-14/h6-7,9,11,15H,3-5,8H2,1-2H3.
What are the key properties of N-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine?
N-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine has a molecular weight of 249.31 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine is sourced from PubChem (CID 43512398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).