N-[1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-3-iminopropan-1-amine

C13H20N2 — CID 90048178

IUPACN-[1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-3-iminopropan-1-amine
SMILES[H]/N=C/CCNC(=C)C1=C(C)C=CC(C)C1
InChIInChI=1S/C13H20N2/c1-10-5-6-11(2)13(9-10)12(3)15-8-4-7-14/h5-7,10,14-15H,3-4,8-9H2,1-2H3/b14-7+
InChIKeySDTAAOIXOWLLEQ-VGOFMYFVSA-N
MW204.32 g/mol
LogP3.04
Rot. Bonds5

About N-[1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-3-iminopropan-1-amine

N-[1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-3-iminopropan-1-amine (PubChem CID 90048178) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is N-[1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-3-iminopropan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-3-iminopropan-1-amine
PubChem CID90048178
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC NameN-[1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-3-iminopropan-1-amine
SMILES[H]/N=C/CCNC(=C)C1=C(C)C=CC(C)C1
InChIInChI=1S/C13H20N2/c1-10-5-6-11(2)13(9-10)12(3)15-8-4-7-14/h5-7,10,14-15H,3-4,8-9H2,1-2H3/b14-7+
InChIKeySDTAAOIXOWLLEQ-VGOFMYFVSA-N
XLogP3.04
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-3-iminopropan-1-amine?
The IUPAC name of N-[1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-3-iminopropan-1-amine (CID 90048178) is N-[1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-3-iminopropan-1-amine.
What is the SMILES notation for N-[1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-3-iminopropan-1-amine?
The canonical SMILES for N-[1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-3-iminopropan-1-amine is [H]/N=C/CCNC(=C)C1=C(C)C=CC(C)C1.
What is the InChIKey of N-[1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-3-iminopropan-1-amine?
The InChIKey is SDTAAOIXOWLLEQ-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H20N2/c1-10-5-6-11(2)13(9-10)12(3)15-8-4-7-14/h5-7,10,14-15H,3-4,8-9H2,1-2H3/b14-7+.
What are the key properties of N-[1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-3-iminopropan-1-amine?
N-[1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-3-iminopropan-1-amine has a molecular weight of 204.32 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-3-iminopropan-1-amine is sourced from PubChem (CID 90048178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).