1-(3-isocyanopropyl)-3,4-dihydro-2H-quinoline

C13H16N2 — CID 118704588

IUPAC1-(3-isocyanopropyl)-3,4-dihydro-2H-quinoline
SMILES[C-]#[N+]CCCN1CCCc2ccccc21
InChIInChI=1S/C13H16N2/c1-14-9-5-11-15-10-4-7-12-6-2-3-8-13(12)15/h2-3,6,8H,4-5,7,9-11H2
InChIKeyGDRFYZQKNZNLKV-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.75
Rot. Bonds3

About 1-(3-isocyanopropyl)-3,4-dihydro-2H-quinoline

1-(3-isocyanopropyl)-3,4-dihydro-2H-quinoline (PubChem CID 118704588) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-(3-isocyanopropyl)-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(3-isocyanopropyl)-3,4-dihydro-2H-quinoline
PubChem CID118704588
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name1-(3-isocyanopropyl)-3,4-dihydro-2H-quinoline
SMILES[C-]#[N+]CCCN1CCCc2ccccc21
InChIInChI=1S/C13H16N2/c1-14-9-5-11-15-10-4-7-12-6-2-3-8-13(12)15/h2-3,6,8H,4-5,7,9-11H2
InChIKeyGDRFYZQKNZNLKV-UHFFFAOYSA-N
XLogP2.75
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-quinoline
CID 82085595
1-heptyl-3,4-dihydro-2H-quinoline
CID 154324891
6-(3,4-dihydro-2H-quinolin-1-yl)hexan-1-amine
CID 13472128
5-(3,4-dihydro-2H-quinolin-1-yl)pentan-1-ol
CID 13472126
8-(3,4-dihydro-2H-quinolin-1-yl)octan-1-amine
CID 13472131
1-(4-piperazin-1-ylbutyl)-3,4-dihydro-2H-quinoline
CID 28808284
4-(3,4-dihydro-2H-quinolin-1-yl)-N-methylbutan-1-amine
CID 60840995
1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinoline
CID 59807075
8-(3,4-dihydro-2H-quinolin-1-yl)-N,N-dimethyloctan-1-amine
CID 13472133
6-(3,4-dihydro-2H-quinolin-1-yl)-N,N-dimethylhexan-1-amine
CID 13472124
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanol
CID 15488047
1-(2-cyclohexylethyl)-3,4-dihydro-2H-quinoline
CID 154337689

Frequently Asked Questions

What is the IUPAC name of 1-(3-isocyanopropyl)-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(3-isocyanopropyl)-3,4-dihydro-2H-quinoline (CID 118704588) is 1-(3-isocyanopropyl)-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(3-isocyanopropyl)-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(3-isocyanopropyl)-3,4-dihydro-2H-quinoline is [C-]#[N+]CCCN1CCCc2ccccc21.
What is the InChIKey of 1-(3-isocyanopropyl)-3,4-dihydro-2H-quinoline?
The InChIKey is GDRFYZQKNZNLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-14-9-5-11-15-10-4-7-12-6-2-3-8-13(12)15/h2-3,6,8H,4-5,7,9-11H2.
What are the key properties of 1-(3-isocyanopropyl)-3,4-dihydro-2H-quinoline?
1-(3-isocyanopropyl)-3,4-dihydro-2H-quinoline has a molecular weight of 200.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanopropyl)-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 118704588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).