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

C19H19NO — CID 43755542

IUPACN-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESC#Cc1cccc(NC2CCCOc3c(C)cccc32)c1
InChIInChI=1S/C19H19NO/c1-3-15-8-5-9-16(13-15)20-18-11-6-12-21-19-14(2)7-4-10-17(18)19/h1,4-5,7-10,13,18,20H,6,11-12H2,2H3
InChIKeyZLLMJLVQBZAFOC-UHFFFAOYSA-N
MW277.37 g/mol
LogP4.30
Rot. Bonds2

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

N-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43755542) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43755542
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC NameN-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESC#Cc1cccc(NC2CCCOc3c(C)cccc32)c1
InChIInChI=1S/C19H19NO/c1-3-15-8-5-9-16(13-15)20-18-11-6-12-21-19-14(2)7-4-10-17(18)19/h1,4-5,7-10,13,18,20H,6,11-12H2,2H3
InChIKeyZLLMJLVQBZAFOC-UHFFFAOYSA-N
XLogP4.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43755542) is N-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is C#Cc1cccc(NC2CCCOc3c(C)cccc32)c1.
What is the InChIKey of N-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is ZLLMJLVQBZAFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO/c1-3-15-8-5-9-16(13-15)20-18-11-6-12-21-19-14(2)7-4-10-17(18)19/h1,4-5,7-10,13,18,20H,6,11-12H2,2H3.
What are the key properties of N-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 277.37 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43755542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).