N-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine

C12H26ClNO2S — CID 106730934

IUPACN-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine
SMILESCCC(CC)N(CCCl)CCS(=O)(=O)C(C)C
InChIInChI=1S/C12H26ClNO2S/c1-5-12(6-2)14(8-7-13)9-10-17(15,16)11(3)4/h11-12H,5-10H2,1-4H3
InChIKeyIUKWGDYVIXGCQL-UHFFFAOYSA-N
MW283.86 g/mol
LogP2.54
Rot. Bonds9

About N-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine

N-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine (PubChem CID 106730934) has the molecular formula C12H26ClNO2S and a molecular weight of 283.86 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine
PubChem CID106730934
Molecular FormulaC12H26ClNO2S
Molecular Weight283.86 g/mol
Exact Mass283.14
IUPAC NameN-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine
SMILESCCC(CC)N(CCCl)CCS(=O)(=O)C(C)C
InChIInChI=1S/C12H26ClNO2S/c1-5-12(6-2)14(8-7-13)9-10-17(15,16)11(3)4/h11-12H,5-10H2,1-4H3
InChIKeyIUKWGDYVIXGCQL-UHFFFAOYSA-N
XLogP2.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.86
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-(2-propylsulfonylethyl)propan-2-amine
CID 106730904
N-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine
CID 55184405
N-(2-chloroethyl)-N-[2-(2-methylpropoxy)ethyl]pentan-3-amine
CID 106457638
N-(2-chloroethyl)-N-(3-methoxypropyl)pentan-3-amine
CID 63387675
N-(2-chloroethyl)-N-ethylpropan-2-amine
CID 13327740
1-chloro-5-propan-2-ylsulfonylpentane
CID 60872499
3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile
CID 103734410
1-chloro-N,2-dimethyl-N-(2-propan-2-ylsulfonylethyl)propan-2-amine
CID 106731302
N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine
CID 116618087
3-chloro-N-propan-2-yl-N-(2-propylsulfonylethyl)propan-1-amine
CID 106730857
N-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]pentan-3-amine
CID 103413020
N-(2-chloroethyl)-N-[2-(3-methoxypropoxy)ethyl]pentan-3-amine
CID 103183958

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine?
The IUPAC name of N-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine (CID 106730934) is N-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine?
The canonical SMILES for N-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine is CCC(CC)N(CCCl)CCS(=O)(=O)C(C)C.
What is the InChIKey of N-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine?
The InChIKey is IUKWGDYVIXGCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClNO2S/c1-5-12(6-2)14(8-7-13)9-10-17(15,16)11(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of N-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine?
N-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine has a molecular weight of 283.86 g/mol, XLogP of 2.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine is sourced from PubChem (CID 106730934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).