(3R)-3,5,5-trimethyl-1-(2-methylcycloprop-2-en-1-yl)hexan-2-imine

C13H23N — CID 121480625

IUPAC(3R)-3,5,5-trimethyl-1-(2-methylcycloprop-2-en-1-yl)hexan-2-imine
SMILES[H]/N=C(/CC1C=C1C)[C@H](C)CC(C)(C)C
InChIInChI=1S/C13H23N/c1-9-6-11(9)7-12(14)10(2)8-13(3,4)5/h6,10-11,14H,7-8H2,1-5H3/b14-12-/t10-,11?/m1/s1
InChIKeySAAZYWLNCWGJOC-YOGCMZGBSA-N
MW193.33 g/mol
LogP4.04
Rot. Bonds4

About (3R)-3,5,5-trimethyl-1-(2-methylcycloprop-2-en-1-yl)hexan-2-imine

(3R)-3,5,5-trimethyl-1-(2-methylcycloprop-2-en-1-yl)hexan-2-imine (PubChem CID 121480625) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is (3R)-3,5,5-trimethyl-1-(2-methylcycloprop-2-en-1-yl)hexan-2-imine.

Molecular Properties

Compound Name(3R)-3,5,5-trimethyl-1-(2-methylcycloprop-2-en-1-yl)hexan-2-imine
PubChem CID121480625
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name(3R)-3,5,5-trimethyl-1-(2-methylcycloprop-2-en-1-yl)hexan-2-imine
SMILES[H]/N=C(/CC1C=C1C)[C@H](C)CC(C)(C)C
InChIInChI=1S/C13H23N/c1-9-6-11(9)7-12(14)10(2)8-13(3,4)5/h6,10-11,14H,7-8H2,1-5H3/b14-12-/t10-,11?/m1/s1
InChIKeySAAZYWLNCWGJOC-YOGCMZGBSA-N
XLogP4.04
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3,5,5-trimethyl-1-(2-methylcycloprop-2-en-1-yl)hexan-2-imine?
The IUPAC name of (3R)-3,5,5-trimethyl-1-(2-methylcycloprop-2-en-1-yl)hexan-2-imine (CID 121480625) is (3R)-3,5,5-trimethyl-1-(2-methylcycloprop-2-en-1-yl)hexan-2-imine.
What is the SMILES notation for (3R)-3,5,5-trimethyl-1-(2-methylcycloprop-2-en-1-yl)hexan-2-imine?
The canonical SMILES for (3R)-3,5,5-trimethyl-1-(2-methylcycloprop-2-en-1-yl)hexan-2-imine is [H]/N=C(/CC1C=C1C)[C@H](C)CC(C)(C)C.
What is the InChIKey of (3R)-3,5,5-trimethyl-1-(2-methylcycloprop-2-en-1-yl)hexan-2-imine?
The InChIKey is SAAZYWLNCWGJOC-YOGCMZGBSA-N. The full InChI is InChI=1S/C13H23N/c1-9-6-11(9)7-12(14)10(2)8-13(3,4)5/h6,10-11,14H,7-8H2,1-5H3/b14-12-/t10-,11?/m1/s1.
What are the key properties of (3R)-3,5,5-trimethyl-1-(2-methylcycloprop-2-en-1-yl)hexan-2-imine?
(3R)-3,5,5-trimethyl-1-(2-methylcycloprop-2-en-1-yl)hexan-2-imine has a molecular weight of 193.33 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5,5-trimethyl-1-(2-methylcycloprop-2-en-1-yl)hexan-2-imine is sourced from PubChem (CID 121480625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).