N-(2-chloroethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine

C13H28ClNO3 — CID 113427470

IUPACN-(2-chloroethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine
SMILESCCCCN(CCCl)CCOCCOCCOC
InChIInChI=1S/C13H28ClNO3/c1-3-4-6-15(7-5-14)8-9-17-12-13-18-11-10-16-2/h3-13H2,1-2H3
InChIKeyDQBQTHMCLKRFIK-UHFFFAOYSA-N
MW281.82 g/mol
LogP2.01
Rot. Bonds14

About N-(2-chloroethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine

N-(2-chloroethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine (PubChem CID 113427470) has the molecular formula C13H28ClNO3 and a molecular weight of 281.82 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine
PubChem CID113427470
Molecular FormulaC13H28ClNO3
Molecular Weight281.82 g/mol
Exact Mass281.18
IUPAC NameN-(2-chloroethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine
SMILESCCCCN(CCCl)CCOCCOCCOC
InChIInChI=1S/C13H28ClNO3/c1-3-4-6-15(7-5-14)8-9-17-12-13-18-11-10-16-2/h3-13H2,1-2H3
InChIKeyDQBQTHMCLKRFIK-UHFFFAOYSA-N
XLogP2.01
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.82
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]butan-1-amine
CID 103412998
N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine
CID 63389719
N-[2-(2-chloroethoxy)ethyl]-N-ethylbutan-1-amine
CID 63666275
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-N-(5-methoxypentyl)pentan-1-amine
CID 167143276
N-butyl-N-[2-[2-(diethylamino)ethoxy]ethyl]butan-1-amine
CID 19822695
N-[2-[bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl-(2-methoxyethyl)amino]ethyl]amino]ethyl]-N',N'-bis[2-[2-[bis(2-methoxyethyl)amino]ethyl-(2-methoxyethyl)amino]ethyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]amino]ethyl-(2-methoxyethyl)amino]ethyl]amino]ethyl]ethane-1,2-diamine
CID 140767739
boranuide;2-(2-methoxyethoxy)-N,N-bis[2-(2-methoxyethoxy)ethyl]ethanamine;rubidium(1+)
CID 139243294
N-(2-chloroethyl)-2,2-difluoro-N-[2-(2-methoxyethoxy)ethyl]ethanamine
CID 107487831
2-[2-[2-[2-[butyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethanol
CID 134252023
N,N-bis[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]butan-1-amine
CID 134252027
N-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-N-(2-chloroethyl)-2,2-difluoroethanamine
CID 107487933
N,N-bis(2-ethoxyethyl)butan-1-amine
CID 91213413

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine (CID 113427470) is N-(2-chloroethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine is CCCCN(CCCl)CCOCCOCCOC.
What is the InChIKey of N-(2-chloroethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine?
The InChIKey is DQBQTHMCLKRFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28ClNO3/c1-3-4-6-15(7-5-14)8-9-17-12-13-18-11-10-16-2/h3-13H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine?
N-(2-chloroethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine has a molecular weight of 281.82 g/mol, XLogP of 2.01, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine is sourced from PubChem (CID 113427470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).