2-amino-6-ethyl-5-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one

C14H19NO — CID 163431126

IUPAC2-amino-6-ethyl-5-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one
SMILESCCC1CCC(=O)c2cc(N)ccc2C1C
InChIInChI=1S/C14H19NO/c1-3-10-4-7-14(16)13-8-11(15)5-6-12(13)9(10)2/h5-6,8-10H,3-4,7,15H2,1-2H3
InChIKeyAQOOFJUJESJXER-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.38
Rot. Bonds1

About 2-amino-6-ethyl-5-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one

2-amino-6-ethyl-5-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (PubChem CID 163431126) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-amino-6-ethyl-5-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one.

Molecular Properties

Compound Name2-amino-6-ethyl-5-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one
PubChem CID163431126
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2-amino-6-ethyl-5-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one
SMILESCCC1CCC(=O)c2cc(N)ccc2C1C
InChIInChI=1S/C14H19NO/c1-3-10-4-7-14(16)13-8-11(15)5-6-12(13)9(10)2/h5-6,8-10H,3-4,7,15H2,1-2H3
InChIKeyAQOOFJUJESJXER-UHFFFAOYSA-N
XLogP3.38
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-ethyl-5-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one?
The IUPAC name of 2-amino-6-ethyl-5-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (CID 163431126) is 2-amino-6-ethyl-5-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one.
What is the SMILES notation for 2-amino-6-ethyl-5-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one?
The canonical SMILES for 2-amino-6-ethyl-5-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one is CCC1CCC(=O)c2cc(N)ccc2C1C.
What is the InChIKey of 2-amino-6-ethyl-5-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one?
The InChIKey is AQOOFJUJESJXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-3-10-4-7-14(16)13-8-11(15)5-6-12(13)9(10)2/h5-6,8-10H,3-4,7,15H2,1-2H3.
What are the key properties of 2-amino-6-ethyl-5-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one?
2-amino-6-ethyl-5-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one has a molecular weight of 217.31 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-ethyl-5-methyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one is sourced from PubChem (CID 163431126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).