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

C13H16N2 — CID 3340858

IUPAC2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline
SMILES[C-]#[N+]CCCN1CCc2ccccc2C1
InChIInChI=1S/C13H16N2/c1-14-8-4-9-15-10-7-12-5-2-3-6-13(12)11-15/h2-3,5-6H,4,7-11H2
InChIKeySXEBIRCHJNLHIA-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.35
Rot. Bonds3

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

2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 3340858) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline
PubChem CID3340858
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline
SMILES[C-]#[N+]CCCN1CCc2ccccc2C1
InChIInChI=1S/C13H16N2/c1-14-8-4-9-15-10-7-12-5-2-3-6-13(12)11-15/h2-3,5-6H,4,7-11H2
InChIKeySXEBIRCHJNLHIA-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
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

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile
CID 60684058
2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione
CID 71606440
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
CID 28721045
4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride
CID 39255656
3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride
CID 99110095
2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline
CID 59001097
6-(3,4-dihydro-1H-isoquinolin-2-yl)hexanamide;hydrochloride
CID 21092218

Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline (CID 3340858) is 2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline is [C-]#[N+]CCCN1CCc2ccccc2C1.
What is the InChIKey of 2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is SXEBIRCHJNLHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-14-8-4-9-15-10-7-12-5-2-3-6-13(12)11-15/h2-3,5-6H,4,7-11H2.
What are the key properties of 2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline?
2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 200.28 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3340858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).