N-[1-[(1S)-4-iodocyclohexa-2,4-dien-1-yl]ethyl]cyclopropanamine

C11H16IN — CID 138716059

IUPACN-[1-[(1S)-4-iodocyclohexa-2,4-dien-1-yl]ethyl]cyclopropanamine
SMILESCC(NC1CC1)[C@@H]1C=CC(I)=CC1
InChIInChI=1S/C11H16IN/c1-8(13-11-6-7-11)9-2-4-10(12)5-3-9/h2,4-5,8-9,11,13H,3,6-7H2,1H3/t8?,9-/m1/s1
InChIKeyXJIQAZOTHMFGIM-YGPZHTELSA-N
MW289.16 g/mol
LogP3.02
Rot. Bonds3

About N-[1-[(1S)-4-iodocyclohexa-2,4-dien-1-yl]ethyl]cyclopropanamine

N-[1-[(1S)-4-iodocyclohexa-2,4-dien-1-yl]ethyl]cyclopropanamine (PubChem CID 138716059) has the molecular formula C11H16IN and a molecular weight of 289.16 g/mol. Its IUPAC name is N-[1-[(1S)-4-iodocyclohexa-2,4-dien-1-yl]ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[1-[(1S)-4-iodocyclohexa-2,4-dien-1-yl]ethyl]cyclopropanamine
PubChem CID138716059
Molecular FormulaC11H16IN
Molecular Weight289.16 g/mol
Exact Mass289.03
IUPAC NameN-[1-[(1S)-4-iodocyclohexa-2,4-dien-1-yl]ethyl]cyclopropanamine
SMILESCC(NC1CC1)[C@@H]1C=CC(I)=CC1
InChIInChI=1S/C11H16IN/c1-8(13-11-6-7-11)9-2-4-10(12)5-3-9/h2,4-5,8-9,11,13H,3,6-7H2,1H3/t8?,9-/m1/s1
InChIKeyXJIQAZOTHMFGIM-YGPZHTELSA-N
XLogP3.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S)-4-iodocyclohexa-2,4-dien-1-yl]ethyl]cyclopropanamine?
The IUPAC name of N-[1-[(1S)-4-iodocyclohexa-2,4-dien-1-yl]ethyl]cyclopropanamine (CID 138716059) is N-[1-[(1S)-4-iodocyclohexa-2,4-dien-1-yl]ethyl]cyclopropanamine.
What is the SMILES notation for N-[1-[(1S)-4-iodocyclohexa-2,4-dien-1-yl]ethyl]cyclopropanamine?
The canonical SMILES for N-[1-[(1S)-4-iodocyclohexa-2,4-dien-1-yl]ethyl]cyclopropanamine is CC(NC1CC1)[C@@H]1C=CC(I)=CC1.
What is the InChIKey of N-[1-[(1S)-4-iodocyclohexa-2,4-dien-1-yl]ethyl]cyclopropanamine?
The InChIKey is XJIQAZOTHMFGIM-YGPZHTELSA-N. The full InChI is InChI=1S/C11H16IN/c1-8(13-11-6-7-11)9-2-4-10(12)5-3-9/h2,4-5,8-9,11,13H,3,6-7H2,1H3/t8?,9-/m1/s1.
What are the key properties of N-[1-[(1S)-4-iodocyclohexa-2,4-dien-1-yl]ethyl]cyclopropanamine?
N-[1-[(1S)-4-iodocyclohexa-2,4-dien-1-yl]ethyl]cyclopropanamine has a molecular weight of 289.16 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1S)-4-iodocyclohexa-2,4-dien-1-yl]ethyl]cyclopropanamine is sourced from PubChem (CID 138716059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).