N-ethyl-N'-methyl-N'-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]ethane-1,2-diamine

C13H25N3 — CID 134406419

IUPACN-ethyl-N'-methyl-N'-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]ethane-1,2-diamine
SMILESC=C(C)/N=C/C(=C\C)CN(C)CCNCC
InChIInChI=1S/C13H25N3/c1-6-13(10-15-12(3)4)11-16(5)9-8-14-7-2/h6,10,14H,3,7-9,11H2,1-2,4-5H3/b13-6+,15-10+
InChIKeyNHPYMYMQAFQVAM-ADEQXRJWSA-N
MW223.36 g/mol
LogP2.08
Rot. Bonds8

About N-ethyl-N'-methyl-N'-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]ethane-1,2-diamine

N-ethyl-N'-methyl-N'-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]ethane-1,2-diamine (PubChem CID 134406419) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is N-ethyl-N'-methyl-N'-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-ethyl-N'-methyl-N'-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]ethane-1,2-diamine
PubChem CID134406419
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC NameN-ethyl-N'-methyl-N'-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]ethane-1,2-diamine
SMILESC=C(C)/N=C/C(=C\C)CN(C)CCNCC
InChIInChI=1S/C13H25N3/c1-6-13(10-15-12(3)4)11-16(5)9-8-14-7-2/h6,10,14H,3,7-9,11H2,1-2,4-5H3/b13-6+,15-10+
InChIKeyNHPYMYMQAFQVAM-ADEQXRJWSA-N
XLogP2.08
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-ethyl-N'-methyl-N'-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]ethane-1,2-diamine?
The IUPAC name of N-ethyl-N'-methyl-N'-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]ethane-1,2-diamine (CID 134406419) is N-ethyl-N'-methyl-N'-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]ethane-1,2-diamine.
What is the SMILES notation for N-ethyl-N'-methyl-N'-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]ethane-1,2-diamine?
The canonical SMILES for N-ethyl-N'-methyl-N'-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]ethane-1,2-diamine is C=C(C)/N=C/C(=C\C)CN(C)CCNCC.
What is the InChIKey of N-ethyl-N'-methyl-N'-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]ethane-1,2-diamine?
The InChIKey is NHPYMYMQAFQVAM-ADEQXRJWSA-N. The full InChI is InChI=1S/C13H25N3/c1-6-13(10-15-12(3)4)11-16(5)9-8-14-7-2/h6,10,14H,3,7-9,11H2,1-2,4-5H3/b13-6+,15-10+.
What are the key properties of N-ethyl-N'-methyl-N'-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]ethane-1,2-diamine?
N-ethyl-N'-methyl-N'-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]ethane-1,2-diamine has a molecular weight of 223.36 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-methyl-N'-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]ethane-1,2-diamine is sourced from PubChem (CID 134406419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).