(6E)-5-(1-iodoethyl)-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine

C13H18IN — CID 89153744

IUPAC(6E)-5-(1-iodoethyl)-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine
SMILESC=C/C=C1/C(N(C)C)=CC=CC1C(C)I
InChIInChI=1S/C13H18IN/c1-5-7-12-11(10(2)14)8-6-9-13(12)15(3)4/h5-11H,1H2,2-4H3/b12-7+
InChIKeyNUOKEVMMGBHXBB-KPKJPENVSA-N
MW315.20 g/mol
LogP3.55
Rot. Bonds3

About (6E)-5-(1-iodoethyl)-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine

(6E)-5-(1-iodoethyl)-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine (PubChem CID 89153744) has the molecular formula C13H18IN and a molecular weight of 315.20 g/mol. Its IUPAC name is (6E)-5-(1-iodoethyl)-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name(6E)-5-(1-iodoethyl)-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine
PubChem CID89153744
Molecular FormulaC13H18IN
Molecular Weight315.20 g/mol
Exact Mass315.05
IUPAC Name(6E)-5-(1-iodoethyl)-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine
SMILESC=C/C=C1/C(N(C)C)=CC=CC1C(C)I
InChIInChI=1S/C13H18IN/c1-5-7-12-11(10(2)14)8-6-9-13(12)15(3)4/h5-11H,1H2,2-4H3/b12-7+
InChIKeyNUOKEVMMGBHXBB-KPKJPENVSA-N
XLogP3.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6E)-5-(1-iodoethyl)-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6E)-5-(1-iodoethyl)-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine?
The IUPAC name of (6E)-5-(1-iodoethyl)-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine (CID 89153744) is (6E)-5-(1-iodoethyl)-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine.
What is the SMILES notation for (6E)-5-(1-iodoethyl)-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine?
The canonical SMILES for (6E)-5-(1-iodoethyl)-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine is C=C/C=C1/C(N(C)C)=CC=CC1C(C)I.
What is the InChIKey of (6E)-5-(1-iodoethyl)-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine?
The InChIKey is NUOKEVMMGBHXBB-KPKJPENVSA-N. The full InChI is InChI=1S/C13H18IN/c1-5-7-12-11(10(2)14)8-6-9-13(12)15(3)4/h5-11H,1H2,2-4H3/b12-7+.
What are the key properties of (6E)-5-(1-iodoethyl)-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine?
(6E)-5-(1-iodoethyl)-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine has a molecular weight of 315.20 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-(1-iodoethyl)-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 89153744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).