1-iodo-2-phenylcyclohexa-2,4-dien-1-amine

C12H12IN — CID 175287153

IUPAC1-iodo-2-phenylcyclohexa-2,4-dien-1-amine
SMILESNC1(I)CC=CC=C1c1ccccc1
InChIInChI=1S/C12H12IN/c13-12(14)9-5-4-8-11(12)10-6-2-1-3-7-10/h1-8H,9,14H2
InChIKeyCXHWVIUBJGPSAY-UHFFFAOYSA-N
MW297.14 g/mol
LogP3.12
Rot. Bonds1

About 1-iodo-2-phenylcyclohexa-2,4-dien-1-amine

1-iodo-2-phenylcyclohexa-2,4-dien-1-amine (PubChem CID 175287153) has the molecular formula C12H12IN and a molecular weight of 297.14 g/mol. Its IUPAC name is 1-iodo-2-phenylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-iodo-2-phenylcyclohexa-2,4-dien-1-amine
PubChem CID175287153
Molecular FormulaC12H12IN
Molecular Weight297.14 g/mol
Exact Mass297.00
IUPAC Name1-iodo-2-phenylcyclohexa-2,4-dien-1-amine
SMILESNC1(I)CC=CC=C1c1ccccc1
InChIInChI=1S/C12H12IN/c13-12(14)9-5-4-8-11(12)10-6-2-1-3-7-10/h1-8H,9,14H2
InChIKeyCXHWVIUBJGPSAY-UHFFFAOYSA-N
XLogP3.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-diphenylcyclohexa-2,4-dien-1-amine
CID 141027674
3-[(1R)-1-amino-2-phenylcyclohexa-2,4-dien-1-yl]propan-1-ol
CID 141425095
1-(methylamino)-2-phenylcyclohexa-2,4-dien-1-ol
CID 175545397
2-(1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl)phenol
CID 70208336
1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde
CID 71317478
2-phenyl-1-prop-1-en-2-ylcyclohexa-2,4-dien-1-ol
CID 175574219
6,6-diisocyanato-1-phenylcyclohexa-1,3-diene
CID 87061261
1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70161917
(1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 68649281
(4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene
CID 134946237
[1-amino-2-(3-aminophenyl)cyclohexa-2,4-dien-1-yl]methanol
CID 68786620
ethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate
CID 174779093

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-phenylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-iodo-2-phenylcyclohexa-2,4-dien-1-amine (CID 175287153) is 1-iodo-2-phenylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-iodo-2-phenylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-iodo-2-phenylcyclohexa-2,4-dien-1-amine is NC1(I)CC=CC=C1c1ccccc1.
What is the InChIKey of 1-iodo-2-phenylcyclohexa-2,4-dien-1-amine?
The InChIKey is CXHWVIUBJGPSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN/c13-12(14)9-5-4-8-11(12)10-6-2-1-3-7-10/h1-8H,9,14H2.
What are the key properties of 1-iodo-2-phenylcyclohexa-2,4-dien-1-amine?
1-iodo-2-phenylcyclohexa-2,4-dien-1-amine has a molecular weight of 297.14 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-phenylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 175287153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).