1-(4-iodocyclohexa-1,3-dien-1-yl)oxybutan-2-amine

C10H16INO — CID 71198610

IUPAC1-(4-iodocyclohexa-1,3-dien-1-yl)oxybutan-2-amine
SMILESCCC(N)COC1=CC=C(I)CC1
InChIInChI=1S/C10H16INO/c1-2-9(12)7-13-10-5-3-8(11)4-6-10/h3,5,9H,2,4,6-7,12H2,1H3
InChIKeyRSZYYOTVMKGUIK-UHFFFAOYSA-N
MW293.15 g/mol
LogP2.74
Rot. Bonds4

About 1-(4-iodocyclohexa-1,3-dien-1-yl)oxybutan-2-amine

1-(4-iodocyclohexa-1,3-dien-1-yl)oxybutan-2-amine (PubChem CID 71198610) has the molecular formula C10H16INO and a molecular weight of 293.15 g/mol. Its IUPAC name is 1-(4-iodocyclohexa-1,3-dien-1-yl)oxybutan-2-amine.

Molecular Properties

Compound Name1-(4-iodocyclohexa-1,3-dien-1-yl)oxybutan-2-amine
PubChem CID71198610
Molecular FormulaC10H16INO
Molecular Weight293.15 g/mol
Exact Mass293.03
IUPAC Name1-(4-iodocyclohexa-1,3-dien-1-yl)oxybutan-2-amine
SMILESCCC(N)COC1=CC=C(I)CC1
InChIInChI=1S/C10H16INO/c1-2-9(12)7-13-10-5-3-8(11)4-6-10/h3,5,9H,2,4,6-7,12H2,1H3
InChIKeyRSZYYOTVMKGUIK-UHFFFAOYSA-N
XLogP2.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-iodocyclohexa-1,3-dien-1-yl)oxybutan-2-amine?
The IUPAC name of 1-(4-iodocyclohexa-1,3-dien-1-yl)oxybutan-2-amine (CID 71198610) is 1-(4-iodocyclohexa-1,3-dien-1-yl)oxybutan-2-amine.
What is the SMILES notation for 1-(4-iodocyclohexa-1,3-dien-1-yl)oxybutan-2-amine?
The canonical SMILES for 1-(4-iodocyclohexa-1,3-dien-1-yl)oxybutan-2-amine is CCC(N)COC1=CC=C(I)CC1.
What is the InChIKey of 1-(4-iodocyclohexa-1,3-dien-1-yl)oxybutan-2-amine?
The InChIKey is RSZYYOTVMKGUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16INO/c1-2-9(12)7-13-10-5-3-8(11)4-6-10/h3,5,9H,2,4,6-7,12H2,1H3.
What are the key properties of 1-(4-iodocyclohexa-1,3-dien-1-yl)oxybutan-2-amine?
1-(4-iodocyclohexa-1,3-dien-1-yl)oxybutan-2-amine has a molecular weight of 293.15 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodocyclohexa-1,3-dien-1-yl)oxybutan-2-amine is sourced from PubChem (CID 71198610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).