4-[(E)-6-amino-1-iodohex-2-en-3-yl]-2-(prop-2-enylideneamino)cyclohexa-1,3-dien-1-amine

C15H22IN3 — CID 118909143

IUPAC4-[(E)-6-amino-1-iodohex-2-en-3-yl]-2-(prop-2-enylideneamino)cyclohexa-1,3-dien-1-amine
SMILESC=C/C=N/C1=C(N)CCC(/C(=C/CI)CCCN)=C1
InChIInChI=1S/C15H22IN3/c1-2-10-19-15-11-13(5-6-14(15)18)12(7-8-16)4-3-9-17/h2,7,10-11H,1,3-6,8-9,17-18H2/b12-7+,19-10+
InChIKeyBMHJEGVEVKRNJE-GXOOYUHISA-N
MW371.27 g/mol
LogP3.23
Rot. Bonds7

About 4-[(E)-6-amino-1-iodohex-2-en-3-yl]-2-(prop-2-enylideneamino)cyclohexa-1,3-dien-1-amine

4-[(E)-6-amino-1-iodohex-2-en-3-yl]-2-(prop-2-enylideneamino)cyclohexa-1,3-dien-1-amine (PubChem CID 118909143) has the molecular formula C15H22IN3 and a molecular weight of 371.27 g/mol. Its IUPAC name is 4-[(E)-6-amino-1-iodohex-2-en-3-yl]-2-(prop-2-enylideneamino)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-[(E)-6-amino-1-iodohex-2-en-3-yl]-2-(prop-2-enylideneamino)cyclohexa-1,3-dien-1-amine
PubChem CID118909143
Molecular FormulaC15H22IN3
Molecular Weight371.27 g/mol
Exact Mass371.09
IUPAC Name4-[(E)-6-amino-1-iodohex-2-en-3-yl]-2-(prop-2-enylideneamino)cyclohexa-1,3-dien-1-amine
SMILESC=C/C=N/C1=C(N)CCC(/C(=C/CI)CCCN)=C1
InChIInChI=1S/C15H22IN3/c1-2-10-19-15-11-13(5-6-14(15)18)12(7-8-16)4-3-9-17/h2,7,10-11H,1,3-6,8-9,17-18H2/b12-7+,19-10+
InChIKeyBMHJEGVEVKRNJE-GXOOYUHISA-N
XLogP3.23
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-6-amino-1-iodohex-2-en-3-yl]-2-(prop-2-enylideneamino)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-[(E)-6-amino-1-iodohex-2-en-3-yl]-2-(prop-2-enylideneamino)cyclohexa-1,3-dien-1-amine (CID 118909143) is 4-[(E)-6-amino-1-iodohex-2-en-3-yl]-2-(prop-2-enylideneamino)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-[(E)-6-amino-1-iodohex-2-en-3-yl]-2-(prop-2-enylideneamino)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-[(E)-6-amino-1-iodohex-2-en-3-yl]-2-(prop-2-enylideneamino)cyclohexa-1,3-dien-1-amine is C=C/C=N/C1=C(N)CCC(/C(=C/CI)CCCN)=C1.
What is the InChIKey of 4-[(E)-6-amino-1-iodohex-2-en-3-yl]-2-(prop-2-enylideneamino)cyclohexa-1,3-dien-1-amine?
The InChIKey is BMHJEGVEVKRNJE-GXOOYUHISA-N. The full InChI is InChI=1S/C15H22IN3/c1-2-10-19-15-11-13(5-6-14(15)18)12(7-8-16)4-3-9-17/h2,7,10-11H,1,3-6,8-9,17-18H2/b12-7+,19-10+.
What are the key properties of 4-[(E)-6-amino-1-iodohex-2-en-3-yl]-2-(prop-2-enylideneamino)cyclohexa-1,3-dien-1-amine?
4-[(E)-6-amino-1-iodohex-2-en-3-yl]-2-(prop-2-enylideneamino)cyclohexa-1,3-dien-1-amine has a molecular weight of 371.27 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-6-amino-1-iodohex-2-en-3-yl]-2-(prop-2-enylideneamino)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 118909143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).