3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one

C15H21NO2 — CID 117371031

IUPAC3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one
SMILESCOc1cc2c(cc1C(=O)CCN)CCCCC2
InChIInChI=1S/C15H21NO2/c1-18-15-10-12-6-4-2-3-5-11(12)9-13(15)14(17)7-8-16/h9-10H,2-8,16H2,1H3
InChIKeyDFDBLQQEMSHPNA-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.50
Rot. Bonds4

About 3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one

3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one (PubChem CID 117371031) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one
PubChem CID117371031
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one
SMILESCOc1cc2c(cc1C(=O)CCN)CCCCC2
InChIInChI=1S/C15H21NO2/c1-18-15-10-12-6-4-2-3-5-11(12)9-13(15)14(17)7-8-16/h9-10H,2-8,16H2,1H3
InChIKeyDFDBLQQEMSHPNA-UHFFFAOYSA-N
XLogP2.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one with MolForge

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Related Compounds

3-amino-1-(4,5-difluoro-2-methoxyphenyl)propan-1-one
CID 84783750
3-amino-1-(5-fluoro-2,4-dimethoxyphenyl)propan-1-one
CID 117326578
3-amino-1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one
CID 117338427
3-amino-1-(1-hydroxy-4-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one
CID 117376253
6-methoxy-2,3-dihydro-1H-indene-5-carboxylic acid;hydrochloride
CID 67783530
3-amino-1-(4-fluoro-5-hydroxy-2-methoxyphenyl)propan-1-one
CID 117303668
3-amino-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82288095
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493
(6-methoxy-2,3-dihydro-1H-inden-5-yl)-phenylmethanone
CID 163828161
3-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 68532871

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one?
The IUPAC name of 3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one (CID 117371031) is 3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one is COc1cc2c(cc1C(=O)CCN)CCCCC2.
What is the InChIKey of 3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one?
The InChIKey is DFDBLQQEMSHPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-18-15-10-12-6-4-2-3-5-11(12)9-13(15)14(17)7-8-16/h9-10H,2-8,16H2,1H3.
What are the key properties of 3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one?
3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one has a molecular weight of 247.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one is sourced from PubChem (CID 117371031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).