N-(1-cyclohex-3-yn-1-yl-2-methylprop-1-enyl)butan-1-imine

C14H21N — CID 138722110

IUPACN-(1-cyclohex-3-yn-1-yl-2-methylprop-1-enyl)butan-1-imine
SMILESCCC/C=N/C(=C(C)C)C1CC#CCC1
InChIInChI=1S/C14H21N/c1-4-5-11-15-14(12(2)3)13-9-7-6-8-10-13/h11,13H,4-5,7,9-10H2,1-3H3/b15-11+
InChIKeyCPMPAKNMHGFHBT-RVDMUPIBSA-N
MW203.33 g/mol
LogP3.95
Rot. Bonds4

About N-(1-cyclohex-3-yn-1-yl-2-methylprop-1-enyl)butan-1-imine

N-(1-cyclohex-3-yn-1-yl-2-methylprop-1-enyl)butan-1-imine (PubChem CID 138722110) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is N-(1-cyclohex-3-yn-1-yl-2-methylprop-1-enyl)butan-1-imine.

Molecular Properties

Compound NameN-(1-cyclohex-3-yn-1-yl-2-methylprop-1-enyl)butan-1-imine
PubChem CID138722110
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC NameN-(1-cyclohex-3-yn-1-yl-2-methylprop-1-enyl)butan-1-imine
SMILESCCC/C=N/C(=C(C)C)C1CC#CCC1
InChIInChI=1S/C14H21N/c1-4-5-11-15-14(12(2)3)13-9-7-6-8-10-13/h11,13H,4-5,7,9-10H2,1-3H3/b15-11+
InChIKeyCPMPAKNMHGFHBT-RVDMUPIBSA-N
XLogP3.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohex-3-yn-1-yl-2-methylprop-1-enyl)butan-1-imine?
The IUPAC name of N-(1-cyclohex-3-yn-1-yl-2-methylprop-1-enyl)butan-1-imine (CID 138722110) is N-(1-cyclohex-3-yn-1-yl-2-methylprop-1-enyl)butan-1-imine.
What is the SMILES notation for N-(1-cyclohex-3-yn-1-yl-2-methylprop-1-enyl)butan-1-imine?
The canonical SMILES for N-(1-cyclohex-3-yn-1-yl-2-methylprop-1-enyl)butan-1-imine is CCC/C=N/C(=C(C)C)C1CC#CCC1.
What is the InChIKey of N-(1-cyclohex-3-yn-1-yl-2-methylprop-1-enyl)butan-1-imine?
The InChIKey is CPMPAKNMHGFHBT-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H21N/c1-4-5-11-15-14(12(2)3)13-9-7-6-8-10-13/h11,13H,4-5,7,9-10H2,1-3H3/b15-11+.
What are the key properties of N-(1-cyclohex-3-yn-1-yl-2-methylprop-1-enyl)butan-1-imine?
N-(1-cyclohex-3-yn-1-yl-2-methylprop-1-enyl)butan-1-imine has a molecular weight of 203.33 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohex-3-yn-1-yl-2-methylprop-1-enyl)butan-1-imine is sourced from PubChem (CID 138722110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).