N-iodo-N-[(Z)-[(6E)-6-(2-methylbutylidene)cyclohexa-2,4-dien-1-ylidene]amino]methanamine

C12H17IN2 — CID 126546776

IUPACN-iodo-N-[(Z)-[(6E)-6-(2-methylbutylidene)cyclohexa-2,4-dien-1-ylidene]amino]methanamine
SMILESCCC(C)/C=C1\C=CC=C\C1=N\N(C)I
InChIInChI=1S/C12H17IN2/c1-4-10(2)9-11-7-5-6-8-12(11)14-15(3)13/h5-10H,4H2,1-3H3/b11-9+,14-12-
InChIKeyPUFLOEZRTUEYBW-PYANCPKHSA-N
MW316.19 g/mol
LogP3.72
Rot. Bonds3

About N-iodo-N-[(Z)-[(6E)-6-(2-methylbutylidene)cyclohexa-2,4-dien-1-ylidene]amino]methanamine

N-iodo-N-[(Z)-[(6E)-6-(2-methylbutylidene)cyclohexa-2,4-dien-1-ylidene]amino]methanamine (PubChem CID 126546776) has the molecular formula C12H17IN2 and a molecular weight of 316.19 g/mol. Its IUPAC name is N-iodo-N-[(Z)-[(6E)-6-(2-methylbutylidene)cyclohexa-2,4-dien-1-ylidene]amino]methanamine.

Molecular Properties

Compound NameN-iodo-N-[(Z)-[(6E)-6-(2-methylbutylidene)cyclohexa-2,4-dien-1-ylidene]amino]methanamine
PubChem CID126546776
Molecular FormulaC12H17IN2
Molecular Weight316.19 g/mol
Exact Mass316.04
IUPAC NameN-iodo-N-[(Z)-[(6E)-6-(2-methylbutylidene)cyclohexa-2,4-dien-1-ylidene]amino]methanamine
SMILESCCC(C)/C=C1\C=CC=C\C1=N\N(C)I
InChIInChI=1S/C12H17IN2/c1-4-10(2)9-11-7-5-6-8-12(11)14-15(3)13/h5-10H,4H2,1-3H3/b11-9+,14-12-
InChIKeyPUFLOEZRTUEYBW-PYANCPKHSA-N
XLogP3.72
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-iodo-N-[(Z)-[(6E)-6-(2-methylbutylidene)cyclohexa-2,4-dien-1-ylidene]amino]methanamine?
The IUPAC name of N-iodo-N-[(Z)-[(6E)-6-(2-methylbutylidene)cyclohexa-2,4-dien-1-ylidene]amino]methanamine (CID 126546776) is N-iodo-N-[(Z)-[(6E)-6-(2-methylbutylidene)cyclohexa-2,4-dien-1-ylidene]amino]methanamine.
What is the SMILES notation for N-iodo-N-[(Z)-[(6E)-6-(2-methylbutylidene)cyclohexa-2,4-dien-1-ylidene]amino]methanamine?
The canonical SMILES for N-iodo-N-[(Z)-[(6E)-6-(2-methylbutylidene)cyclohexa-2,4-dien-1-ylidene]amino]methanamine is CCC(C)/C=C1\C=CC=C\C1=N\N(C)I.
What is the InChIKey of N-iodo-N-[(Z)-[(6E)-6-(2-methylbutylidene)cyclohexa-2,4-dien-1-ylidene]amino]methanamine?
The InChIKey is PUFLOEZRTUEYBW-PYANCPKHSA-N. The full InChI is InChI=1S/C12H17IN2/c1-4-10(2)9-11-7-5-6-8-12(11)14-15(3)13/h5-10H,4H2,1-3H3/b11-9+,14-12-.
What are the key properties of N-iodo-N-[(Z)-[(6E)-6-(2-methylbutylidene)cyclohexa-2,4-dien-1-ylidene]amino]methanamine?
N-iodo-N-[(Z)-[(6E)-6-(2-methylbutylidene)cyclohexa-2,4-dien-1-ylidene]amino]methanamine has a molecular weight of 316.19 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-N-[(Z)-[(6E)-6-(2-methylbutylidene)cyclohexa-2,4-dien-1-ylidene]amino]methanamine is sourced from PubChem (CID 126546776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).