N-[2-(2-chloroethoxy)ethyl]-3-ethylsulfonylpropan-1-amine

C9H20ClNO3S — CID 65097514

IUPACN-[2-(2-chloroethoxy)ethyl]-3-ethylsulfonylpropan-1-amine
SMILESCCS(=O)(=O)CCCNCCOCCCl
InChIInChI=1S/C9H20ClNO3S/c1-2-15(12,13)9-3-5-11-6-8-14-7-4-10/h11H,2-9H2,1H3
InChIKeyAFZNZZPHNVFWRZ-UHFFFAOYSA-N
MW257.78 g/mol
LogP0.66
Rot. Bonds10

About N-[2-(2-chloroethoxy)ethyl]-3-ethylsulfonylpropan-1-amine

N-[2-(2-chloroethoxy)ethyl]-3-ethylsulfonylpropan-1-amine (PubChem CID 65097514) has the molecular formula C9H20ClNO3S and a molecular weight of 257.78 g/mol. Its IUPAC name is N-[2-(2-chloroethoxy)ethyl]-3-ethylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloroethoxy)ethyl]-3-ethylsulfonylpropan-1-amine
PubChem CID65097514
Molecular FormulaC9H20ClNO3S
Molecular Weight257.78 g/mol
Exact Mass257.09
IUPAC NameN-[2-(2-chloroethoxy)ethyl]-3-ethylsulfonylpropan-1-amine
SMILESCCS(=O)(=O)CCCNCCOCCCl
InChIInChI=1S/C9H20ClNO3S/c1-2-15(12,13)9-3-5-11-6-8-14-7-4-10/h11H,2-9H2,1H3
InChIKeyAFZNZZPHNVFWRZ-UHFFFAOYSA-N
XLogP0.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 50.66
H-Bond Donors ≤ 51
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

3-(2-chloroethoxy)-N-(3-ethylsulfonylpropyl)propan-1-amine
CID 106306287
3-(2-chloroethoxy)-N-(2-ethylsulfonylethyl)propan-1-amine
CID 106306140
3-butoxy-N-(3-ethylsulfonylpropyl)propan-1-amine
CID 113481095
N-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(2-chloroethoxy)propan-1-amine
CID 106306173
N-(3-ethylsulfonylpropyl)-3-methoxypropan-1-amine
CID 65092824
3-methylsulfonyl-N-(2-propoxyethyl)propan-1-amine
CID 106451726
N-[2-(2-chloroethoxy)ethyl]-4-methoxybutan-1-amine
CID 104649724
3-(2-chloroethoxy)-N-[2-(3-methoxypropoxy)ethyl]propan-1-amine
CID 106306027
N-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylsulfonylpropan-1-amine
CID 104561861
N-[3-(2-chloroethoxy)propyl]pentan-1-amine
CID 106306037
4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine
CID 106140512
N-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine
CID 65024429

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethoxy)ethyl]-3-ethylsulfonylpropan-1-amine?
The IUPAC name of N-[2-(2-chloroethoxy)ethyl]-3-ethylsulfonylpropan-1-amine (CID 65097514) is N-[2-(2-chloroethoxy)ethyl]-3-ethylsulfonylpropan-1-amine.
What is the SMILES notation for N-[2-(2-chloroethoxy)ethyl]-3-ethylsulfonylpropan-1-amine?
The canonical SMILES for N-[2-(2-chloroethoxy)ethyl]-3-ethylsulfonylpropan-1-amine is CCS(=O)(=O)CCCNCCOCCCl.
What is the InChIKey of N-[2-(2-chloroethoxy)ethyl]-3-ethylsulfonylpropan-1-amine?
The InChIKey is AFZNZZPHNVFWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO3S/c1-2-15(12,13)9-3-5-11-6-8-14-7-4-10/h11H,2-9H2,1H3.
What are the key properties of N-[2-(2-chloroethoxy)ethyl]-3-ethylsulfonylpropan-1-amine?
N-[2-(2-chloroethoxy)ethyl]-3-ethylsulfonylpropan-1-amine has a molecular weight of 257.78 g/mol, XLogP of 0.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethoxy)ethyl]-3-ethylsulfonylpropan-1-amine is sourced from PubChem (CID 65097514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).