N-(furan-3-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C16H19NO2 — CID 115711452

IUPACN-(furan-3-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCCC2NCc1ccoc1
InChIInChI=1S/C16H19NO2/c1-12-4-2-5-14-15(6-3-8-19-16(12)14)17-10-13-7-9-18-11-13/h2,4-5,7,9,11,15,17H,3,6,8,10H2,1H3
InChIKeyODRRTRYJWZTIJM-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.59
Rot. Bonds3

About N-(furan-3-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

N-(furan-3-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 115711452) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is N-(furan-3-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-(furan-3-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID115711452
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC NameN-(furan-3-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCCC2NCc1ccoc1
InChIInChI=1S/C16H19NO2/c1-12-4-2-5-14-15(6-3-8-19-16(12)14)17-10-13-7-9-18-11-13/h2,4-5,7,9,11,15,17H,3,6,8,10H2,1H3
InChIKeyODRRTRYJWZTIJM-UHFFFAOYSA-N
XLogP3.59
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(furan-3-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-(furan-3-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 115711452) is N-(furan-3-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-(furan-3-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-(furan-3-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1cccc2c1OCCCC2NCc1ccoc1.
What is the InChIKey of N-(furan-3-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is ODRRTRYJWZTIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-12-4-2-5-14-15(6-3-8-19-16(12)14)17-10-13-7-9-18-11-13/h2,4-5,7,9,11,15,17H,3,6,8,10H2,1H3.
What are the key properties of N-(furan-3-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-(furan-3-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 257.33 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-3-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 115711452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).