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

C20H19NO — CID 158352147

IUPACN-(benzo[b][1]benzoxepin-5-ylmethyl)-N-ethylprop-2-yn-1-amine
SMILESC#CCN(CC)CC1=Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C20H19NO/c1-3-13-21(4-2)15-17-14-16-9-5-7-11-19(16)22-20-12-8-6-10-18(17)20/h1,5-12,14H,4,13,15H2,2H3
InChIKeyGSLIVVCJJDQNQJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.29
Rot. Bonds4

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

N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-ethylprop-2-yn-1-amine (PubChem CID 158352147) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-ethylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-(benzo[b][1]benzoxepin-5-ylmethyl)-N-ethylprop-2-yn-1-amine
PubChem CID158352147
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC NameN-(benzo[b][1]benzoxepin-5-ylmethyl)-N-ethylprop-2-yn-1-amine
SMILESC#CCN(CC)CC1=Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C20H19NO/c1-3-13-21(4-2)15-17-14-16-9-5-7-11-19(16)22-20-12-8-6-10-18(17)20/h1,5-12,14H,4,13,15H2,2H3
InChIKeyGSLIVVCJJDQNQJ-UHFFFAOYSA-N
XLogP4.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.29
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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Related Compounds

N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine
CID 6419718
1-benzo[b][1]benzoxepin-5-yl-N-methylmethanamine
CID 10037165
1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole
CID 140972808
N-ethyl-N-(furan-2-ylmethyl)prop-2-yn-1-amine
CID 60970119
1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine
CID 10016815
N-[[2-[[bis(prop-2-ynyl)amino]methyl]phenyl]methyl]-N-prop-2-ynylprop-2-yn-1-amine
CID 175056682
N,N-diethylprop-2-yn-1-amine;prop-2-ynoxybenzene
CID 87417132
tris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane
CID 160928703
N-ethyl-N-(1,2,5-oxadiazol-3-ylmethyl)prop-2-yn-1-amine
CID 166406378
benzo[b][1]benzoxepine-5-carboxylic acid
CID 101334283
1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine
CID 10107028
14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 139199451

Frequently Asked Questions

What is the IUPAC name of N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-ethylprop-2-yn-1-amine?
The IUPAC name of N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-ethylprop-2-yn-1-amine (CID 158352147) is N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-ethylprop-2-yn-1-amine.
What is the SMILES notation for N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-ethylprop-2-yn-1-amine?
The canonical SMILES for N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-ethylprop-2-yn-1-amine is C#CCN(CC)CC1=Cc2ccccc2Oc2ccccc21.
What is the InChIKey of N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-ethylprop-2-yn-1-amine?
The InChIKey is GSLIVVCJJDQNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO/c1-3-13-21(4-2)15-17-14-16-9-5-7-11-19(16)22-20-12-8-6-10-18(17)20/h1,5-12,14H,4,13,15H2,2H3.
What are the key properties of N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-ethylprop-2-yn-1-amine?
N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-ethylprop-2-yn-1-amine has a molecular weight of 289.38 g/mol, XLogP of 4.29, 4 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-ethylprop-2-yn-1-amine is sourced from PubChem (CID 158352147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).