4-[[(2Z,4E)-3-propan-2-ylhepta-2,4-dien-4-yl]amino]cyclohexane-1-carbonitrile

C17H28N2 — CID 167456890

IUPAC4-[[(2Z,4E)-3-propan-2-ylhepta-2,4-dien-4-yl]amino]cyclohexane-1-carbonitrile
SMILESC/C=C(C(=C/CC)\NC1CCC(C#N)CC1)/C(C)C
InChIInChI=1S/C17H28N2/c1-5-7-17(16(6-2)13(3)4)19-15-10-8-14(12-18)9-11-15/h6-7,13-15,19H,5,8-11H2,1-4H3/b16-6-,17-7+
InChIKeyLAOFFHFCQYQKCA-JTSIYALXSA-N
MW260.43 g/mol
LogP4.55
Rot. Bonds5

About 4-[[(2Z,4E)-3-propan-2-ylhepta-2,4-dien-4-yl]amino]cyclohexane-1-carbonitrile

4-[[(2Z,4E)-3-propan-2-ylhepta-2,4-dien-4-yl]amino]cyclohexane-1-carbonitrile (PubChem CID 167456890) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 4-[[(2Z,4E)-3-propan-2-ylhepta-2,4-dien-4-yl]amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[[(2Z,4E)-3-propan-2-ylhepta-2,4-dien-4-yl]amino]cyclohexane-1-carbonitrile
PubChem CID167456890
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name4-[[(2Z,4E)-3-propan-2-ylhepta-2,4-dien-4-yl]amino]cyclohexane-1-carbonitrile
SMILESC/C=C(C(=C/CC)\NC1CCC(C#N)CC1)/C(C)C
InChIInChI=1S/C17H28N2/c1-5-7-17(16(6-2)13(3)4)19-15-10-8-14(12-18)9-11-15/h6-7,13-15,19H,5,8-11H2,1-4H3/b16-6-,17-7+
InChIKeyLAOFFHFCQYQKCA-JTSIYALXSA-N
XLogP4.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2Z,4E)-3-propan-2-ylhepta-2,4-dien-4-yl]amino]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[[(2Z,4E)-3-propan-2-ylhepta-2,4-dien-4-yl]amino]cyclohexane-1-carbonitrile (CID 167456890) is 4-[[(2Z,4E)-3-propan-2-ylhepta-2,4-dien-4-yl]amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[[(2Z,4E)-3-propan-2-ylhepta-2,4-dien-4-yl]amino]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[[(2Z,4E)-3-propan-2-ylhepta-2,4-dien-4-yl]amino]cyclohexane-1-carbonitrile is C/C=C(C(=C/CC)\NC1CCC(C#N)CC1)/C(C)C.
What is the InChIKey of 4-[[(2Z,4E)-3-propan-2-ylhepta-2,4-dien-4-yl]amino]cyclohexane-1-carbonitrile?
The InChIKey is LAOFFHFCQYQKCA-JTSIYALXSA-N. The full InChI is InChI=1S/C17H28N2/c1-5-7-17(16(6-2)13(3)4)19-15-10-8-14(12-18)9-11-15/h6-7,13-15,19H,5,8-11H2,1-4H3/b16-6-,17-7+.
What are the key properties of 4-[[(2Z,4E)-3-propan-2-ylhepta-2,4-dien-4-yl]amino]cyclohexane-1-carbonitrile?
4-[[(2Z,4E)-3-propan-2-ylhepta-2,4-dien-4-yl]amino]cyclohexane-1-carbonitrile has a molecular weight of 260.43 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2Z,4E)-3-propan-2-ylhepta-2,4-dien-4-yl]amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 167456890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).