N-[2-[(3E)-hexa-3,5-dien-3-yl]cyclopropyl]butan-2-imine

C13H21N — CID 163574579

IUPACN-[2-[(3E)-hexa-3,5-dien-3-yl]cyclopropyl]butan-2-imine
SMILESC=C/C=C(\CC)C1CC1/N=C(\C)CC
InChIInChI=1S/C13H21N/c1-5-8-11(7-3)12-9-13(12)14-10(4)6-2/h5,8,12-13H,1,6-7,9H2,2-4H3/b11-8+,14-10+
InChIKeyGCIOIUHMQXEFKI-CTQAOBCWSA-N
MW191.32 g/mol
LogP3.77
Rot. Bonds5

About N-[2-[(3E)-hexa-3,5-dien-3-yl]cyclopropyl]butan-2-imine

N-[2-[(3E)-hexa-3,5-dien-3-yl]cyclopropyl]butan-2-imine (PubChem CID 163574579) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is N-[2-[(3E)-hexa-3,5-dien-3-yl]cyclopropyl]butan-2-imine.

Molecular Properties

Compound NameN-[2-[(3E)-hexa-3,5-dien-3-yl]cyclopropyl]butan-2-imine
PubChem CID163574579
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC NameN-[2-[(3E)-hexa-3,5-dien-3-yl]cyclopropyl]butan-2-imine
SMILESC=C/C=C(\CC)C1CC1/N=C(\C)CC
InChIInChI=1S/C13H21N/c1-5-8-11(7-3)12-9-13(12)14-10(4)6-2/h5,8,12-13H,1,6-7,9H2,2-4H3/b11-8+,14-10+
InChIKeyGCIOIUHMQXEFKI-CTQAOBCWSA-N
XLogP3.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3E)-hexa-3,5-dien-3-yl]cyclopropyl]butan-2-imine?
The IUPAC name of N-[2-[(3E)-hexa-3,5-dien-3-yl]cyclopropyl]butan-2-imine (CID 163574579) is N-[2-[(3E)-hexa-3,5-dien-3-yl]cyclopropyl]butan-2-imine.
What is the SMILES notation for N-[2-[(3E)-hexa-3,5-dien-3-yl]cyclopropyl]butan-2-imine?
The canonical SMILES for N-[2-[(3E)-hexa-3,5-dien-3-yl]cyclopropyl]butan-2-imine is C=C/C=C(\CC)C1CC1/N=C(\C)CC.
What is the InChIKey of N-[2-[(3E)-hexa-3,5-dien-3-yl]cyclopropyl]butan-2-imine?
The InChIKey is GCIOIUHMQXEFKI-CTQAOBCWSA-N. The full InChI is InChI=1S/C13H21N/c1-5-8-11(7-3)12-9-13(12)14-10(4)6-2/h5,8,12-13H,1,6-7,9H2,2-4H3/b11-8+,14-10+.
What are the key properties of N-[2-[(3E)-hexa-3,5-dien-3-yl]cyclopropyl]butan-2-imine?
N-[2-[(3E)-hexa-3,5-dien-3-yl]cyclopropyl]butan-2-imine has a molecular weight of 191.32 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3E)-hexa-3,5-dien-3-yl]cyclopropyl]butan-2-imine is sourced from PubChem (CID 163574579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).