(3E)-3-(cyclopropylmethylidene)-N-methyloctan-2-imine

C13H23N — CID 90808860

IUPAC(3E)-3-(cyclopropylmethylidene)-N-methyloctan-2-imine
SMILESCCCCCC(=C\C1CC1)/C(C)=N/C
InChIInChI=1S/C13H23N/c1-4-5-6-7-13(11(2)14-3)10-12-8-9-12/h10,12H,4-9H2,1-3H3/b13-10+,14-11+
InChIKeyIAIOXNSQQUMESR-IFQMDVHZSA-N
MW193.33 g/mol
LogP3.99
Rot. Bonds6

About (3E)-3-(cyclopropylmethylidene)-N-methyloctan-2-imine

(3E)-3-(cyclopropylmethylidene)-N-methyloctan-2-imine (PubChem CID 90808860) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is (3E)-3-(cyclopropylmethylidene)-N-methyloctan-2-imine.

Molecular Properties

Compound Name(3E)-3-(cyclopropylmethylidene)-N-methyloctan-2-imine
PubChem CID90808860
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name(3E)-3-(cyclopropylmethylidene)-N-methyloctan-2-imine
SMILESCCCCCC(=C\C1CC1)/C(C)=N/C
InChIInChI=1S/C13H23N/c1-4-5-6-7-13(11(2)14-3)10-12-8-9-12/h10,12H,4-9H2,1-3H3/b13-10+,14-11+
InChIKeyIAIOXNSQQUMESR-IFQMDVHZSA-N
XLogP3.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(cyclopropylmethylidene)-N-methyloctan-2-imine?
The IUPAC name of (3E)-3-(cyclopropylmethylidene)-N-methyloctan-2-imine (CID 90808860) is (3E)-3-(cyclopropylmethylidene)-N-methyloctan-2-imine.
What is the SMILES notation for (3E)-3-(cyclopropylmethylidene)-N-methyloctan-2-imine?
The canonical SMILES for (3E)-3-(cyclopropylmethylidene)-N-methyloctan-2-imine is CCCCCC(=C\C1CC1)/C(C)=N/C.
What is the InChIKey of (3E)-3-(cyclopropylmethylidene)-N-methyloctan-2-imine?
The InChIKey is IAIOXNSQQUMESR-IFQMDVHZSA-N. The full InChI is InChI=1S/C13H23N/c1-4-5-6-7-13(11(2)14-3)10-12-8-9-12/h10,12H,4-9H2,1-3H3/b13-10+,14-11+.
What are the key properties of (3E)-3-(cyclopropylmethylidene)-N-methyloctan-2-imine?
(3E)-3-(cyclopropylmethylidene)-N-methyloctan-2-imine has a molecular weight of 193.33 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(cyclopropylmethylidene)-N-methyloctan-2-imine is sourced from PubChem (CID 90808860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).