N-butyl-N-[2-[2-[(2R)-1-chlorooctan-2-yl]oxyethoxy]ethyl]butan-1-amine

C20H42ClNO2 — CID 40535198

IUPACN-butyl-N-[2-[2-[(2R)-1-chlorooctan-2-yl]oxyethoxy]ethyl]butan-1-amine
SMILESCCCCCC[C@H](CCl)OCCOCCN(CCCC)CCCC
InChIInChI=1S/C20H42ClNO2/c1-4-7-10-11-12-20(19-21)24-18-17-23-16-15-22(13-8-5-2)14-9-6-3/h20H,4-19H2,1-3H3/t20-/m1/s1
InChIKeyJWXHWKFPDBBDFK-HXUWFJFHSA-N
MW364.01 g/mol
LogP5.50
Rot. Bonds19

About N-butyl-N-[2-[2-[(2R)-1-chlorooctan-2-yl]oxyethoxy]ethyl]butan-1-amine

N-butyl-N-[2-[2-[(2R)-1-chlorooctan-2-yl]oxyethoxy]ethyl]butan-1-amine (PubChem CID 40535198) has the molecular formula C20H42ClNO2 and a molecular weight of 364.01 g/mol. Its IUPAC name is N-butyl-N-[2-[2-[(2R)-1-chlorooctan-2-yl]oxyethoxy]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[2-[2-[(2R)-1-chlorooctan-2-yl]oxyethoxy]ethyl]butan-1-amine
PubChem CID40535198
Molecular FormulaC20H42ClNO2
Molecular Weight364.01 g/mol
Exact Mass363.29
IUPAC NameN-butyl-N-[2-[2-[(2R)-1-chlorooctan-2-yl]oxyethoxy]ethyl]butan-1-amine
SMILESCCCCCC[C@H](CCl)OCCOCCN(CCCC)CCCC
InChIInChI=1S/C20H42ClNO2/c1-4-7-10-11-12-20(19-21)24-18-17-23-16-15-22(13-8-5-2)14-9-6-3/h20H,4-19H2,1-3H3/t20-/m1/s1
InChIKeyJWXHWKFPDBBDFK-HXUWFJFHSA-N
XLogP5.50
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.01
LogP ≤ 55.50
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-butyl-N-[2-[2-[(2R)-1-chlorooctan-2-yl]oxyethoxy]ethyl]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

(2S)-1-chloro-2-(2-chloroethoxy)decane
CID 98152177
N-butyl-N-(2-hexoxyethyl)butan-1-amine;hydrochloride
CID 131884842
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-tridecan-6-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 87268686
N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine
CID 63389719
N-(2-chloroethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine
CID 113427470
2-[2-[2-(2-decan-3-yloxyethoxy)ethoxy]ethoxy]ethanol
CID 176652980
hypochlorous acid;2-octoxy-N,N-bis(2-octoxyethyl)ethanamine
CID 88657815
N-butyl-N-[2-[2-(diethylamino)ethoxy]ethyl]butan-1-amine
CID 19822695
N-[2-[2-[2-[di(undecyl)amino]ethoxy]ethoxy]ethyl]-N-methylundecan-1-amine
CID 171750134
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[dodecyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 102050774
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

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[2-[(2R)-1-chlorooctan-2-yl]oxyethoxy]ethyl]butan-1-amine?
The IUPAC name of N-butyl-N-[2-[2-[(2R)-1-chlorooctan-2-yl]oxyethoxy]ethyl]butan-1-amine (CID 40535198) is N-butyl-N-[2-[2-[(2R)-1-chlorooctan-2-yl]oxyethoxy]ethyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[2-[2-[(2R)-1-chlorooctan-2-yl]oxyethoxy]ethyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[2-[2-[(2R)-1-chlorooctan-2-yl]oxyethoxy]ethyl]butan-1-amine is CCCCCC[C@H](CCl)OCCOCCN(CCCC)CCCC.
What is the InChIKey of N-butyl-N-[2-[2-[(2R)-1-chlorooctan-2-yl]oxyethoxy]ethyl]butan-1-amine?
The InChIKey is JWXHWKFPDBBDFK-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H42ClNO2/c1-4-7-10-11-12-20(19-21)24-18-17-23-16-15-22(13-8-5-2)14-9-6-3/h20H,4-19H2,1-3H3/t20-/m1/s1.
What are the key properties of N-butyl-N-[2-[2-[(2R)-1-chlorooctan-2-yl]oxyethoxy]ethyl]butan-1-amine?
N-butyl-N-[2-[2-[(2R)-1-chlorooctan-2-yl]oxyethoxy]ethyl]butan-1-amine has a molecular weight of 364.01 g/mol, XLogP of 5.50, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[2-[(2R)-1-chlorooctan-2-yl]oxyethoxy]ethyl]butan-1-amine is sourced from PubChem (CID 40535198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).