N-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine

C11H25ClN2O — CID 106242456

IUPACN-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCCC(Cl)COC
InChIInChI=1S/C11H25ClN2O/c1-4-14(5-2)9-8-13-7-6-11(12)10-15-3/h11,13H,4-10H2,1-3H3
InChIKeyFHKXJGFUMTXOSV-UHFFFAOYSA-N
MW236.79 g/mol
LogP1.56
Rot. Bonds10

About N-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine

N-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine (PubChem CID 106242456) has the molecular formula C11H25ClN2O and a molecular weight of 236.79 g/mol. Its IUPAC name is N-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine
PubChem CID106242456
Molecular FormulaC11H25ClN2O
Molecular Weight236.79 g/mol
Exact Mass236.17
IUPAC NameN-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCCC(Cl)COC
InChIInChI=1S/C11H25ClN2O/c1-4-14(5-2)9-8-13-7-6-11(12)10-15-3/h11,13H,4-10H2,1-3H3
InChIKeyFHKXJGFUMTXOSV-UHFFFAOYSA-N
XLogP1.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.79
LogP ≤ 51.56
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'}

Analyze N-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-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

Related Compounds

3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine
CID 106242334
3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine
CID 106242772
3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine
CID 106242330
N',N'-diethyl-N-[2-(2-methylpropoxy)ethyl]ethane-1,2-diamine
CID 62565030
N-(2-chloro-3-methoxypropyl)-N',N'-diethyl-N-methylethane-1,2-diamine
CID 107913644
3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine
CID 106242353
N',N'-diethyl-N-[(2R)-1-methoxypropan-2-yl]ethane-1,2-diamine
CID 28571173
N'-ethyl-N'-(2-ethylbutyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 62574596
N,N'-diethyl-N'-(2-methoxyethyl)ethane-1,2-diamine
CID 18965073
N'-ethyl-N-(2-methoxyethyl)-N'-(2-methylbutyl)ethane-1,2-diamine
CID 79482433
N'-ethyl-N-(3-methoxypropyl)-N'-(2-methylpropyl)ethane-1,2-diamine
CID 62575773
N'-butyl-N'-ethyl-N-(2-methoxyethyl)ethane-1,2-diamine
CID 62575465

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine (CID 106242456) is N-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNCCC(Cl)COC.
What is the InChIKey of N-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine?
The InChIKey is FHKXJGFUMTXOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25ClN2O/c1-4-14(5-2)9-8-13-7-6-11(12)10-15-3/h11,13H,4-10H2,1-3H3.
What are the key properties of N-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine?
N-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine has a molecular weight of 236.79 g/mol, XLogP of 1.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 106242456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).