N-[(E)-4-chlorobut-2-enyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine

C10H21ClN2O — CID 81429277

IUPACN-[(E)-4-chlorobut-2-enyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNC/C=C/CCl
InChIInChI=1S/C10H21ClN2O/c1-13(9-10-14-2)8-7-12-6-4-3-5-11/h3-4,12H,5-10H2,1-2H3/b4-3+
InChIKeyRNXGZPCODDLQQW-ONEGZZNKSA-N
MW220.74 g/mol
LogP0.95
Rot. Bonds9

About N-[(E)-4-chlorobut-2-enyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine

N-[(E)-4-chlorobut-2-enyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (PubChem CID 81429277) has the molecular formula C10H21ClN2O and a molecular weight of 220.74 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
PubChem CID81429277
Molecular FormulaC10H21ClN2O
Molecular Weight220.74 g/mol
Exact Mass220.13
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNC/C=C/CCl
InChIInChI=1S/C10H21ClN2O/c1-13(9-10-14-2)8-7-12-6-4-3-5-11/h3-4,12H,5-10H2,1-2H3/b4-3+
InChIKeyRNXGZPCODDLQQW-ONEGZZNKSA-N
XLogP0.95
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.74
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(E)-4-chlorobut-2-enyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (CID 81429277) is N-[(E)-4-chlorobut-2-enyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is COCCN(C)CCNC/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The InChIKey is RNXGZPCODDLQQW-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H21ClN2O/c1-13(9-10-14-2)8-7-12-6-4-3-5-11/h3-4,12H,5-10H2,1-2H3/b4-3+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
N-[(E)-4-chlorobut-2-enyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine has a molecular weight of 220.74 g/mol, XLogP of 0.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 81429277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).