8-isocyano-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine

C14H18N2 — CID 168757373

IUPAC8-isocyano-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine
SMILES[C-]#[N+]c1ccc2c(c1)CN(C(C)C)CCC2
InChIInChI=1S/C14H18N2/c1-11(2)16-8-4-5-12-6-7-14(15-3)9-13(12)10-16/h6-7,9,11H,4-5,8,10H2,1-2H3
InChIKeyALXKKYCUUPVIDE-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.39
Rot. Bonds1

About 8-isocyano-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine

8-isocyano-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 168757373) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 8-isocyano-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name8-isocyano-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID168757373
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name8-isocyano-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine
SMILES[C-]#[N+]c1ccc2c(c1)CN(C(C)C)CCC2
InChIInChI=1S/C14H18N2/c1-11(2)16-8-4-5-12-6-7-14(15-3)9-13(12)10-16/h6-7,9,11H,4-5,8,10H2,1-2H3
InChIKeyALXKKYCUUPVIDE-UHFFFAOYSA-N
XLogP3.39
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-isocyano-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 8-isocyano-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine (CID 168757373) is 8-isocyano-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 8-isocyano-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 8-isocyano-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine is [C-]#[N+]c1ccc2c(c1)CN(C(C)C)CCC2.
What is the InChIKey of 8-isocyano-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is ALXKKYCUUPVIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-11(2)16-8-4-5-12-6-7-14(15-3)9-13(12)10-16/h6-7,9,11H,4-5,8,10H2,1-2H3.
What are the key properties of 8-isocyano-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine?
8-isocyano-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 214.31 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isocyano-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 168757373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).