4-[(pentylamino)methyl]cyclohexene-1-carbonitrile

C13H22N2 — CID 70191315

IUPAC4-[(pentylamino)methyl]cyclohexene-1-carbonitrile
SMILESCCCCCNCC1CC=C(C#N)CC1
InChIInChI=1S/C13H22N2/c1-2-3-4-9-15-11-13-7-5-12(10-14)6-8-13/h5,13,15H,2-4,6-9,11H2,1H3
InChIKeyHFGCJDSONZRBQG-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.02
Rot. Bonds6

About 4-[(pentylamino)methyl]cyclohexene-1-carbonitrile

4-[(pentylamino)methyl]cyclohexene-1-carbonitrile (PubChem CID 70191315) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 4-[(pentylamino)methyl]cyclohexene-1-carbonitrile.

Molecular Properties

Compound Name4-[(pentylamino)methyl]cyclohexene-1-carbonitrile
PubChem CID70191315
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name4-[(pentylamino)methyl]cyclohexene-1-carbonitrile
SMILESCCCCCNCC1CC=C(C#N)CC1
InChIInChI=1S/C13H22N2/c1-2-3-4-9-15-11-13-7-5-12(10-14)6-8-13/h5,13,15H,2-4,6-9,11H2,1H3
InChIKeyHFGCJDSONZRBQG-UHFFFAOYSA-N
XLogP3.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(pentylamino)methyl]cyclohexene-1-carbonitrile?
The IUPAC name of 4-[(pentylamino)methyl]cyclohexene-1-carbonitrile (CID 70191315) is 4-[(pentylamino)methyl]cyclohexene-1-carbonitrile.
What is the SMILES notation for 4-[(pentylamino)methyl]cyclohexene-1-carbonitrile?
The canonical SMILES for 4-[(pentylamino)methyl]cyclohexene-1-carbonitrile is CCCCCNCC1CC=C(C#N)CC1.
What is the InChIKey of 4-[(pentylamino)methyl]cyclohexene-1-carbonitrile?
The InChIKey is HFGCJDSONZRBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-2-3-4-9-15-11-13-7-5-12(10-14)6-8-13/h5,13,15H,2-4,6-9,11H2,1H3.
What are the key properties of 4-[(pentylamino)methyl]cyclohexene-1-carbonitrile?
4-[(pentylamino)methyl]cyclohexene-1-carbonitrile has a molecular weight of 206.33 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pentylamino)methyl]cyclohexene-1-carbonitrile is sourced from PubChem (CID 70191315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).