N'-[2-[[(E)-pent-3-enyl]amino]ethyl]-N-propylethane-1,2-diamine

C12H27N3 — CID 134442604

IUPACN'-[2-[[(E)-pent-3-enyl]amino]ethyl]-N-propylethane-1,2-diamine
SMILESC/C=C/CCNCCNCCNCCC
InChIInChI=1S/C12H27N3/c1-3-5-6-8-14-10-12-15-11-9-13-7-4-2/h3,5,13-15H,4,6-12H2,1-2H3/b5-3+
InChIKeyHDIWNCBIHTXRRF-HWKANZROSA-N
MW213.37 g/mol
LogP1.13
Rot. Bonds11

About N'-[2-[[(E)-pent-3-enyl]amino]ethyl]-N-propylethane-1,2-diamine

N'-[2-[[(E)-pent-3-enyl]amino]ethyl]-N-propylethane-1,2-diamine (PubChem CID 134442604) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is N'-[2-[[(E)-pent-3-enyl]amino]ethyl]-N-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[[(E)-pent-3-enyl]amino]ethyl]-N-propylethane-1,2-diamine
PubChem CID134442604
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC NameN'-[2-[[(E)-pent-3-enyl]amino]ethyl]-N-propylethane-1,2-diamine
SMILESC/C=C/CCNCCNCCNCCC
InChIInChI=1S/C12H27N3/c1-3-5-6-8-14-10-12-15-11-9-13-7-4-2/h3,5,13-15H,4,6-12H2,1-2H3/b5-3+
InChIKeyHDIWNCBIHTXRRF-HWKANZROSA-N
XLogP1.13
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[(E)-pent-3-enyl]amino]ethyl]-N-propylethane-1,2-diamine?
The IUPAC name of N'-[2-[[(E)-pent-3-enyl]amino]ethyl]-N-propylethane-1,2-diamine (CID 134442604) is N'-[2-[[(E)-pent-3-enyl]amino]ethyl]-N-propylethane-1,2-diamine.
What is the SMILES notation for N'-[2-[[(E)-pent-3-enyl]amino]ethyl]-N-propylethane-1,2-diamine?
The canonical SMILES for N'-[2-[[(E)-pent-3-enyl]amino]ethyl]-N-propylethane-1,2-diamine is C/C=C/CCNCCNCCNCCC.
What is the InChIKey of N'-[2-[[(E)-pent-3-enyl]amino]ethyl]-N-propylethane-1,2-diamine?
The InChIKey is HDIWNCBIHTXRRF-HWKANZROSA-N. The full InChI is InChI=1S/C12H27N3/c1-3-5-6-8-14-10-12-15-11-9-13-7-4-2/h3,5,13-15H,4,6-12H2,1-2H3/b5-3+.
What are the key properties of N'-[2-[[(E)-pent-3-enyl]amino]ethyl]-N-propylethane-1,2-diamine?
N'-[2-[[(E)-pent-3-enyl]amino]ethyl]-N-propylethane-1,2-diamine has a molecular weight of 213.37 g/mol, XLogP of 1.13, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[(E)-pent-3-enyl]amino]ethyl]-N-propylethane-1,2-diamine is sourced from PubChem (CID 134442604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).