2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine

C13H20ClNO2S — CID 62531212

IUPAC2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine
SMILESCCS(=O)(=O)CCC(CN)Cc1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO2S/c1-2-18(16,17)7-6-12(10-15)8-11-4-3-5-13(14)9-11/h3-5,9,12H,2,6-8,10,15H2,1H3
InChIKeyRWDPCLGAFYJZNK-UHFFFAOYSA-N
MW289.83 g/mol
LogP2.28
Rot. Bonds7

About 2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine

2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine (PubChem CID 62531212) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine
PubChem CID62531212
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC Name2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine
SMILESCCS(=O)(=O)CCC(CN)Cc1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO2S/c1-2-18(16,17)7-6-12(10-15)8-11-4-3-5-13(14)9-11/h3-5,9,12H,2,6-8,10,15H2,1H3
InChIKeyRWDPCLGAFYJZNK-UHFFFAOYSA-N
XLogP2.28
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol
CID 106734378
1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine
CID 62606260
1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene
CID 66042304
4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol
CID 66060565
2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine
CID 62529808
2-[(3-chlorophenyl)methyl]-3-(2,5-dichlorophenyl)propan-1-amine
CID 65318331
3-[(3-chlorophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81202387
2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62528398
2-[(3-chlorophenyl)methyl]-3-phenylmethoxypropan-1-amine
CID 102940409
2-[(3-chlorophenyl)methyl]-3-cyclopentylpropan-1-amine
CID 63497587
N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62516449
1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine
CID 65095643

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine (CID 62531212) is 2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine is CCS(=O)(=O)CCC(CN)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine?
The InChIKey is RWDPCLGAFYJZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-2-18(16,17)7-6-12(10-15)8-11-4-3-5-13(14)9-11/h3-5,9,12H,2,6-8,10,15H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine?
2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine has a molecular weight of 289.83 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine is sourced from PubChem (CID 62531212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).