4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine

C11H24ClNO2S — CID 106140512

IUPAC4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine
SMILESCCS(=O)(=O)CCCNCC(C)(C)CCCl
InChIInChI=1S/C11H24ClNO2S/c1-4-16(14,15)9-5-8-13-10-11(2,3)6-7-12/h13H,4-10H2,1-3H3
InChIKeyLGHANXTZUVHSNO-UHFFFAOYSA-N
MW269.84 g/mol
LogP2.06
Rot. Bonds9

About 4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine

4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine (PubChem CID 106140512) has the molecular formula C11H24ClNO2S and a molecular weight of 269.84 g/mol. Its IUPAC name is 4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine
PubChem CID106140512
Molecular FormulaC11H24ClNO2S
Molecular Weight269.84 g/mol
Exact Mass269.12
IUPAC Name4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine
SMILESCCS(=O)(=O)CCCNCC(C)(C)CCCl
InChIInChI=1S/C11H24ClNO2S/c1-4-16(14,15)9-5-8-13-10-11(2,3)6-7-12/h13H,4-10H2,1-3H3
InChIKeyLGHANXTZUVHSNO-UHFFFAOYSA-N
XLogP2.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.84
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-ethylsulfonyl-2,2-dimethyl-N-propylbutan-1-amine
CID 62724939
N-ethyl-4-ethylsulfonyl-2,2-dimethylbutan-1-amine
CID 62724123
4-ethylsulfonyl-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
CID 62726162
5-ethylsulfonyl-N,2,2-trimethylpentan-1-amine
CID 65097556
4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine
CID 106139906
5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile
CID 115653244
N-[2-(2-chloroethoxy)ethyl]-3-ethylsulfonylpropan-1-amine
CID 65097514
3-(2-chloroethoxy)-N-(3-ethylsulfonylpropyl)propan-1-amine
CID 106306287
4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine
CID 106140442
5-chloro-N-(3-fluoropropyl)-2,2-dimethylpentan-1-amine
CID 106140659
6-ethylsulfonyl-3,3-dimethyl-N-propylhexan-1-amine
CID 81022072
1-chloro-N-(3-ethylsulfonylpropyl)-2-methylbutan-2-amine
CID 65096930

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine?
The IUPAC name of 4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine (CID 106140512) is 4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine?
The canonical SMILES for 4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine is CCS(=O)(=O)CCCNCC(C)(C)CCCl.
What is the InChIKey of 4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine?
The InChIKey is LGHANXTZUVHSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24ClNO2S/c1-4-16(14,15)9-5-8-13-10-11(2,3)6-7-12/h13H,4-10H2,1-3H3.
What are the key properties of 4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine?
4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine has a molecular weight of 269.84 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 106140512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).