N-cyclohex-3-en-1-yl-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4-dimethylcyclohexa-1,5-dien-1-amine

C21H29N — CID 89074739

IUPACN-cyclohex-3-en-1-yl-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4-dimethylcyclohexa-1,5-dien-1-amine
SMILESC=C/C=C\C=C(/C)N(C1=CCC(C)(C)C=C1)C1CC=CCC1
InChIInChI=1S/C21H29N/c1-5-6-8-11-18(2)22(19-12-9-7-10-13-19)20-14-16-21(3,4)17-15-20/h5-9,11,14-16,19H,1,10,12-13,17H2,2-4H3/b8-6-,18-11+
InChIKeyMUBONRQTHYCFAG-KHADZMKRSA-N
MW295.47 g/mol
LogP5.91
Rot. Bonds5

About N-cyclohex-3-en-1-yl-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4-dimethylcyclohexa-1,5-dien-1-amine

N-cyclohex-3-en-1-yl-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4-dimethylcyclohexa-1,5-dien-1-amine (PubChem CID 89074739) has the molecular formula C21H29N and a molecular weight of 295.47 g/mol. Its IUPAC name is N-cyclohex-3-en-1-yl-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4-dimethylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-cyclohex-3-en-1-yl-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4-dimethylcyclohexa-1,5-dien-1-amine
PubChem CID89074739
Molecular FormulaC21H29N
Molecular Weight295.47 g/mol
Exact Mass295.23
IUPAC NameN-cyclohex-3-en-1-yl-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4-dimethylcyclohexa-1,5-dien-1-amine
SMILESC=C/C=C\C=C(/C)N(C1=CCC(C)(C)C=C1)C1CC=CCC1
InChIInChI=1S/C21H29N/c1-5-6-8-11-18(2)22(19-12-9-7-10-13-19)20-14-16-21(3,4)17-15-20/h5-9,11,14-16,19H,1,10,12-13,17H2,2-4H3/b8-6-,18-11+
InChIKeyMUBONRQTHYCFAG-KHADZMKRSA-N
XLogP5.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohex-3-en-1-yl-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4-dimethylcyclohexa-1,5-dien-1-amine?
The IUPAC name of N-cyclohex-3-en-1-yl-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4-dimethylcyclohexa-1,5-dien-1-amine (CID 89074739) is N-cyclohex-3-en-1-yl-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4-dimethylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-cyclohex-3-en-1-yl-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4-dimethylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-cyclohex-3-en-1-yl-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4-dimethylcyclohexa-1,5-dien-1-amine is C=C/C=C\C=C(/C)N(C1=CCC(C)(C)C=C1)C1CC=CCC1.
What is the InChIKey of N-cyclohex-3-en-1-yl-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4-dimethylcyclohexa-1,5-dien-1-amine?
The InChIKey is MUBONRQTHYCFAG-KHADZMKRSA-N. The full InChI is InChI=1S/C21H29N/c1-5-6-8-11-18(2)22(19-12-9-7-10-13-19)20-14-16-21(3,4)17-15-20/h5-9,11,14-16,19H,1,10,12-13,17H2,2-4H3/b8-6-,18-11+.
What are the key properties of N-cyclohex-3-en-1-yl-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4-dimethylcyclohexa-1,5-dien-1-amine?
N-cyclohex-3-en-1-yl-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4-dimethylcyclohexa-1,5-dien-1-amine has a molecular weight of 295.47 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohex-3-en-1-yl-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4-dimethylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 89074739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).