N-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]butan-1-amine

C12H26ClNO2 — CID 103412998

IUPACN-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]butan-1-amine
SMILESCCCCN(CCCl)CCCOCCOC
InChIInChI=1S/C12H26ClNO2/c1-3-4-7-14(9-6-13)8-5-10-16-12-11-15-2/h3-12H2,1-2H3
InChIKeyPXZBPSCTDVNHBE-UHFFFAOYSA-N
MW251.80 g/mol
LogP2.38
Rot. Bonds12

About N-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]butan-1-amine

N-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]butan-1-amine (PubChem CID 103412998) has the molecular formula C12H26ClNO2 and a molecular weight of 251.80 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]butan-1-amine
PubChem CID103412998
Molecular FormulaC12H26ClNO2
Molecular Weight251.80 g/mol
Exact Mass251.17
IUPAC NameN-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]butan-1-amine
SMILESCCCCN(CCCl)CCCOCCOC
InChIInChI=1S/C12H26ClNO2/c1-3-4-7-14(9-6-13)8-5-10-16-12-11-15-2/h3-12H2,1-2H3
InChIKeyPXZBPSCTDVNHBE-UHFFFAOYSA-N
XLogP2.38
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 52.38
H-Bond Donors ≤ 50
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-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]butan-1-amine 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

N-(2-chloroethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine
CID 113427470
N-(3-butoxypropyl)-N-butylbutan-1-amine
CID 152720768
N'-[3-(2-methoxyethoxy)propyl]-N'-propylethane-1,2-diamine
CID 103409202
N-(3-methoxypropyl)-N-propylbutan-1-amine
CID 148527090
N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine
CID 63389719
N-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]pentan-3-amine
CID 103413020
N-butyl-N-(2-chloroethyl)heptan-1-amine
CID 63389515
N-(2-chloroethyl)-3-(2-methoxyethoxy)-N-propan-2-ylpropan-1-amine
CID 103413010
methyl 2-[3-(2-methoxyethoxy)propyl-propylamino]acetate
CID 103411947
N-[2-[3-(2-methoxyethoxy)propoxy]ethyl]-N-methylbutan-1-amine
CID 156867947
1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]tetradecane
CID 102000806
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptane
CID 44593867

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]butan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]butan-1-amine (CID 103412998) is N-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]butan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]butan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]butan-1-amine is CCCCN(CCCl)CCCOCCOC.
What is the InChIKey of N-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]butan-1-amine?
The InChIKey is PXZBPSCTDVNHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClNO2/c1-3-4-7-14(9-6-13)8-5-10-16-12-11-15-2/h3-12H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]butan-1-amine?
N-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]butan-1-amine has a molecular weight of 251.80 g/mol, XLogP of 2.38, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]butan-1-amine is sourced from PubChem (CID 103412998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).