N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine

C19H17NO — CID 6419718

IUPACN-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)CC1=Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3
InChIKeyQLMMOGWZCFQAPU-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.90
Rot. Bonds3

About N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine

N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine (PubChem CID 6419718) has the molecular formula C19H17NO and a molecular weight of 275.35 g/mol. Its IUPAC name is N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine
PubChem CID6419718
Molecular FormulaC19H17NO
Molecular Weight275.35 g/mol
Exact Mass275.13
IUPAC NameN-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)CC1=Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3
InChIKeyQLMMOGWZCFQAPU-UHFFFAOYSA-N
XLogP3.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine?
The IUPAC name of N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine (CID 6419718) is N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine.
What is the SMILES notation for N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine?
The canonical SMILES for N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine is C#CCN(C)CC1=Cc2ccccc2Oc2ccccc21.
What is the InChIKey of N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine?
The InChIKey is QLMMOGWZCFQAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3.
What are the key properties of N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine?
N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine has a molecular weight of 275.35 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 6419718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).