3-N-(6-bicyclo[3.2.0]hept-3-enyl)-2-methoxy-4-N,4-N-dimethylpyridine-3,4-diamine

C15H21N3O — CID 43779998

IUPAC3-N-(6-bicyclo[3.2.0]hept-3-enyl)-2-methoxy-4-N,4-N-dimethylpyridine-3,4-diamine
SMILESCOc1nccc(N(C)C)c1NC1CC2CC=CC21
InChIInChI=1S/C15H21N3O/c1-18(2)13-7-8-16-15(19-3)14(13)17-12-9-10-5-4-6-11(10)12/h4,6-8,10-12,17H,5,9H2,1-3H3
InChIKeyQPTIHKVAFBVQQP-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.53
Rot. Bonds4

About 3-N-(6-bicyclo[3.2.0]hept-3-enyl)-2-methoxy-4-N,4-N-dimethylpyridine-3,4-diamine

3-N-(6-bicyclo[3.2.0]hept-3-enyl)-2-methoxy-4-N,4-N-dimethylpyridine-3,4-diamine (PubChem CID 43779998) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-N-(6-bicyclo[3.2.0]hept-3-enyl)-2-methoxy-4-N,4-N-dimethylpyridine-3,4-diamine.

Molecular Properties

Compound Name3-N-(6-bicyclo[3.2.0]hept-3-enyl)-2-methoxy-4-N,4-N-dimethylpyridine-3,4-diamine
PubChem CID43779998
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-N-(6-bicyclo[3.2.0]hept-3-enyl)-2-methoxy-4-N,4-N-dimethylpyridine-3,4-diamine
SMILESCOc1nccc(N(C)C)c1NC1CC2CC=CC21
InChIInChI=1S/C15H21N3O/c1-18(2)13-7-8-16-15(19-3)14(13)17-12-9-10-5-4-6-11(10)12/h4,6-8,10-12,17H,5,9H2,1-3H3
InChIKeyQPTIHKVAFBVQQP-UHFFFAOYSA-N
XLogP2.53
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(6-bicyclo[3.2.0]hept-3-enyl)-2-methoxy-4-N,4-N-dimethylpyridine-3,4-diamine?
The IUPAC name of 3-N-(6-bicyclo[3.2.0]hept-3-enyl)-2-methoxy-4-N,4-N-dimethylpyridine-3,4-diamine (CID 43779998) is 3-N-(6-bicyclo[3.2.0]hept-3-enyl)-2-methoxy-4-N,4-N-dimethylpyridine-3,4-diamine.
What is the SMILES notation for 3-N-(6-bicyclo[3.2.0]hept-3-enyl)-2-methoxy-4-N,4-N-dimethylpyridine-3,4-diamine?
The canonical SMILES for 3-N-(6-bicyclo[3.2.0]hept-3-enyl)-2-methoxy-4-N,4-N-dimethylpyridine-3,4-diamine is COc1nccc(N(C)C)c1NC1CC2CC=CC21.
What is the InChIKey of 3-N-(6-bicyclo[3.2.0]hept-3-enyl)-2-methoxy-4-N,4-N-dimethylpyridine-3,4-diamine?
The InChIKey is QPTIHKVAFBVQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-18(2)13-7-8-16-15(19-3)14(13)17-12-9-10-5-4-6-11(10)12/h4,6-8,10-12,17H,5,9H2,1-3H3.
What are the key properties of 3-N-(6-bicyclo[3.2.0]hept-3-enyl)-2-methoxy-4-N,4-N-dimethylpyridine-3,4-diamine?
3-N-(6-bicyclo[3.2.0]hept-3-enyl)-2-methoxy-4-N,4-N-dimethylpyridine-3,4-diamine has a molecular weight of 259.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(6-bicyclo[3.2.0]hept-3-enyl)-2-methoxy-4-N,4-N-dimethylpyridine-3,4-diamine is sourced from PubChem (CID 43779998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).