4-(4,4-dimethylpentylamino)cyclohexa-1,3-diene-1-carbonitrile

C14H22N2 — CID 142179315

IUPAC4-(4,4-dimethylpentylamino)cyclohexa-1,3-diene-1-carbonitrile
SMILESCC(C)(C)CCCNC1=CC=C(C#N)CC1
InChIInChI=1S/C14H22N2/c1-14(2,3)9-4-10-16-13-7-5-12(11-15)6-8-13/h5,7,16H,4,6,8-10H2,1-3H3
InChIKeyZTMKCFFJGGSZIT-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.53
Rot. Bonds4

About 4-(4,4-dimethylpentylamino)cyclohexa-1,3-diene-1-carbonitrile

4-(4,4-dimethylpentylamino)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 142179315) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 4-(4,4-dimethylpentylamino)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4-(4,4-dimethylpentylamino)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID142179315
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name4-(4,4-dimethylpentylamino)cyclohexa-1,3-diene-1-carbonitrile
SMILESCC(C)(C)CCCNC1=CC=C(C#N)CC1
InChIInChI=1S/C14H22N2/c1-14(2,3)9-4-10-16-13-7-5-12(11-15)6-8-13/h5,7,16H,4,6,8-10H2,1-3H3
InChIKeyZTMKCFFJGGSZIT-UHFFFAOYSA-N
XLogP3.53
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.53
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-(4,4-dimethylpentylamino)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4-(4,4-dimethylpentylamino)cyclohexa-1,3-diene-1-carbonitrile (CID 142179315) is 4-(4,4-dimethylpentylamino)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4-(4,4-dimethylpentylamino)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4-(4,4-dimethylpentylamino)cyclohexa-1,3-diene-1-carbonitrile is CC(C)(C)CCCNC1=CC=C(C#N)CC1.
What is the InChIKey of 4-(4,4-dimethylpentylamino)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is ZTMKCFFJGGSZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-14(2,3)9-4-10-16-13-7-5-12(11-15)6-8-13/h5,7,16H,4,6,8-10H2,1-3H3.
What are the key properties of 4-(4,4-dimethylpentylamino)cyclohexa-1,3-diene-1-carbonitrile?
4-(4,4-dimethylpentylamino)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 218.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpentylamino)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 142179315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).