N-[3-[(E)-prop-1-enyl]heptan-2-yl]propan-1-imine

C13H25N — CID 118616226

IUPACN-[3-[(E)-prop-1-enyl]heptan-2-yl]propan-1-imine
SMILESC/C=C/C(CCCC)C(C)/N=C/CC
InChIInChI=1S/C13H25N/c1-5-8-10-13(9-6-2)12(4)14-11-7-3/h6,9,11-13H,5,7-8,10H2,1-4H3/b9-6+,14-11+
InChIKeyTUCSRVRNAIPXBC-MGXYLZGPSA-N
MW195.35 g/mol
LogP4.24
Rot. Bonds7

About N-[3-[(E)-prop-1-enyl]heptan-2-yl]propan-1-imine

N-[3-[(E)-prop-1-enyl]heptan-2-yl]propan-1-imine (PubChem CID 118616226) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is N-[3-[(E)-prop-1-enyl]heptan-2-yl]propan-1-imine.

Molecular Properties

Compound NameN-[3-[(E)-prop-1-enyl]heptan-2-yl]propan-1-imine
PubChem CID118616226
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC NameN-[3-[(E)-prop-1-enyl]heptan-2-yl]propan-1-imine
SMILESC/C=C/C(CCCC)C(C)/N=C/CC
InChIInChI=1S/C13H25N/c1-5-8-10-13(9-6-2)12(4)14-11-7-3/h6,9,11-13H,5,7-8,10H2,1-4H3/b9-6+,14-11+
InChIKeyTUCSRVRNAIPXBC-MGXYLZGPSA-N
XLogP4.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
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 N-[3-[(E)-prop-1-enyl]heptan-2-yl]propan-1-imine?
The IUPAC name of N-[3-[(E)-prop-1-enyl]heptan-2-yl]propan-1-imine (CID 118616226) is N-[3-[(E)-prop-1-enyl]heptan-2-yl]propan-1-imine.
What is the SMILES notation for N-[3-[(E)-prop-1-enyl]heptan-2-yl]propan-1-imine?
The canonical SMILES for N-[3-[(E)-prop-1-enyl]heptan-2-yl]propan-1-imine is C/C=C/C(CCCC)C(C)/N=C/CC.
What is the InChIKey of N-[3-[(E)-prop-1-enyl]heptan-2-yl]propan-1-imine?
The InChIKey is TUCSRVRNAIPXBC-MGXYLZGPSA-N. The full InChI is InChI=1S/C13H25N/c1-5-8-10-13(9-6-2)12(4)14-11-7-3/h6,9,11-13H,5,7-8,10H2,1-4H3/b9-6+,14-11+.
What are the key properties of N-[3-[(E)-prop-1-enyl]heptan-2-yl]propan-1-imine?
N-[3-[(E)-prop-1-enyl]heptan-2-yl]propan-1-imine has a molecular weight of 195.35 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-prop-1-enyl]heptan-2-yl]propan-1-imine is sourced from PubChem (CID 118616226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).