1-propan-2-ylazepane-4-carbonitrile;1-propan-2-yl-2,3,6,7-tetrahydroazepine

C19H35N3 — CID 176921051

IUPAC1-propan-2-ylazepane-4-carbonitrile;1-propan-2-yl-2,3,6,7-tetrahydroazepine
SMILESCC(C)N1CCC=CCC1.CC(C)N1CCCC(C#N)CC1
InChIInChI=1S/C10H18N2.C9H17N/c1-9(2)12-6-3-4-10(8-11)5-7-12;1-9(2)10-7-5-3-4-6-8-10/h9-10H,3-7H2,1-2H3;3-4,9H,5-8H2,1-2H3
InChIKeyAWMOJOSFFZMMOJ-UHFFFAOYSA-N
MW305.51 g/mol
LogP4.07
Rot. Bonds2

About 1-propan-2-ylazepane-4-carbonitrile;1-propan-2-yl-2,3,6,7-tetrahydroazepine

1-propan-2-ylazepane-4-carbonitrile;1-propan-2-yl-2,3,6,7-tetrahydroazepine (PubChem CID 176921051) has the molecular formula C19H35N3 and a molecular weight of 305.51 g/mol. Its IUPAC name is 1-propan-2-ylazepane-4-carbonitrile;1-propan-2-yl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1-propan-2-ylazepane-4-carbonitrile;1-propan-2-yl-2,3,6,7-tetrahydroazepine
PubChem CID176921051
Molecular FormulaC19H35N3
Molecular Weight305.51 g/mol
Exact Mass305.28
IUPAC Name1-propan-2-ylazepane-4-carbonitrile;1-propan-2-yl-2,3,6,7-tetrahydroazepine
SMILESCC(C)N1CCC=CCC1.CC(C)N1CCCC(C#N)CC1
InChIInChI=1S/C10H18N2.C9H17N/c1-9(2)12-6-3-4-10(8-11)5-7-12;1-9(2)10-7-5-3-4-6-8-10/h9-10H,3-7H2,1-2H3;3-4,9H,5-8H2,1-2H3
InChIKeyAWMOJOSFFZMMOJ-UHFFFAOYSA-N
XLogP4.07
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-propan-2-ylazepane-4-carbonitrile;1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1-propan-2-ylazepane-4-carbonitrile;1-propan-2-yl-2,3,6,7-tetrahydroazepine (CID 176921051) is 1-propan-2-ylazepane-4-carbonitrile;1-propan-2-yl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1-propan-2-ylazepane-4-carbonitrile;1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1-propan-2-ylazepane-4-carbonitrile;1-propan-2-yl-2,3,6,7-tetrahydroazepine is CC(C)N1CCC=CCC1.CC(C)N1CCCC(C#N)CC1.
What is the InChIKey of 1-propan-2-ylazepane-4-carbonitrile;1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The InChIKey is AWMOJOSFFZMMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2.C9H17N/c1-9(2)12-6-3-4-10(8-11)5-7-12;1-9(2)10-7-5-3-4-6-8-10/h9-10H,3-7H2,1-2H3;3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-propan-2-ylazepane-4-carbonitrile;1-propan-2-yl-2,3,6,7-tetrahydroazepine?
1-propan-2-ylazepane-4-carbonitrile;1-propan-2-yl-2,3,6,7-tetrahydroazepine has a molecular weight of 305.51 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylazepane-4-carbonitrile;1-propan-2-yl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 176921051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).