3-(2-chloroethylsulfonyl)-N-(2-ethoxyethyl)butan-1-amine

C10H22ClNO3S — CID 19748063

IUPAC3-(2-chloroethylsulfonyl)-N-(2-ethoxyethyl)butan-1-amine
SMILESCCOCCNCCC(C)S(=O)(=O)CCCl
InChIInChI=1S/C10H22ClNO3S/c1-3-15-8-7-12-6-4-10(2)16(13,14)9-5-11/h10,12H,3-9H2,1-2H3
InChIKeyWPYDRYRBMUCTAL-UHFFFAOYSA-N
MW271.81 g/mol
LogP1.04
Rot. Bonds10

About 3-(2-chloroethylsulfonyl)-N-(2-ethoxyethyl)butan-1-amine

3-(2-chloroethylsulfonyl)-N-(2-ethoxyethyl)butan-1-amine (PubChem CID 19748063) has the molecular formula C10H22ClNO3S and a molecular weight of 271.81 g/mol. Its IUPAC name is 3-(2-chloroethylsulfonyl)-N-(2-ethoxyethyl)butan-1-amine.

Molecular Properties

Compound Name3-(2-chloroethylsulfonyl)-N-(2-ethoxyethyl)butan-1-amine
PubChem CID19748063
Molecular FormulaC10H22ClNO3S
Molecular Weight271.81 g/mol
Exact Mass271.10
IUPAC Name3-(2-chloroethylsulfonyl)-N-(2-ethoxyethyl)butan-1-amine
SMILESCCOCCNCCC(C)S(=O)(=O)CCCl
InChIInChI=1S/C10H22ClNO3S/c1-3-15-8-7-12-6-4-10(2)16(13,14)9-5-11/h10,12H,3-9H2,1-2H3
InChIKeyWPYDRYRBMUCTAL-UHFFFAOYSA-N
XLogP1.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 51.04
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

2-ethoxy-N-[2-(3-methylbutylsulfonyl)ethyl]ethanamine
CID 107757860
2-(2-ethoxyethylamino)ethanesulfonamide
CID 114384811
2-ethoxy-N-[2-(2-methylbutylsulfonyl)ethyl]ethanamine
CID 107757643
4-chloro-N-(2-ethoxyethyl)pentan-1-amine
CID 106121607
N-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine
CID 65024429
1-[2-(2-ethoxyethylamino)ethoxy]ethanol
CID 163206684
N-(1-chloropropan-2-yl)-2-ethoxyethanesulfonamide
CID 65031065
N-[2-(2-chloroethoxy)ethyl]-3-ethylsulfonylpropan-1-amine
CID 65097514
N-(4-chloro-2-methylbutyl)-2-ethoxyethanesulfonamide
CID 66089953
N-(2-ethoxyethyl)-2-methylpropan-1-amine
CID 43387935
3-chloro-N-(2-ethoxyethyl)-2-methylpropane-1-sulfonamide
CID 79580630
N-(2-ethoxyethyl)propan-1-amine;methane
CID 157152444

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethylsulfonyl)-N-(2-ethoxyethyl)butan-1-amine?
The IUPAC name of 3-(2-chloroethylsulfonyl)-N-(2-ethoxyethyl)butan-1-amine (CID 19748063) is 3-(2-chloroethylsulfonyl)-N-(2-ethoxyethyl)butan-1-amine.
What is the SMILES notation for 3-(2-chloroethylsulfonyl)-N-(2-ethoxyethyl)butan-1-amine?
The canonical SMILES for 3-(2-chloroethylsulfonyl)-N-(2-ethoxyethyl)butan-1-amine is CCOCCNCCC(C)S(=O)(=O)CCCl.
What is the InChIKey of 3-(2-chloroethylsulfonyl)-N-(2-ethoxyethyl)butan-1-amine?
The InChIKey is WPYDRYRBMUCTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22ClNO3S/c1-3-15-8-7-12-6-4-10(2)16(13,14)9-5-11/h10,12H,3-9H2,1-2H3.
What are the key properties of 3-(2-chloroethylsulfonyl)-N-(2-ethoxyethyl)butan-1-amine?
3-(2-chloroethylsulfonyl)-N-(2-ethoxyethyl)butan-1-amine has a molecular weight of 271.81 g/mol, XLogP of 1.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethylsulfonyl)-N-(2-ethoxyethyl)butan-1-amine is sourced from PubChem (CID 19748063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).