2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine

C16H26ClNO2S — CID 62515746

IUPAC2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine
SMILESCCS(=O)(=O)CCC(CNC(C)C)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H26ClNO2S/c1-4-21(19,20)10-9-15(12-18-13(2)3)11-14-5-7-16(17)8-6-14/h5-8,13,15,18H,4,9-12H2,1-3H3
InChIKeyPOICOCUCGBPNNA-UHFFFAOYSA-N
MW331.91 g/mol
LogP3.32
Rot. Bonds9

About 2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine

2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine (PubChem CID 62515746) has the molecular formula C16H26ClNO2S and a molecular weight of 331.91 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine
PubChem CID62515746
Molecular FormulaC16H26ClNO2S
Molecular Weight331.91 g/mol
Exact Mass331.14
IUPAC Name2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine
SMILESCCS(=O)(=O)CCC(CNC(C)C)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H26ClNO2S/c1-4-21(19,20)10-9-15(12-18-13(2)3)11-14-5-7-16(17)8-6-14/h5-8,13,15,18H,4,9-12H2,1-3H3
InChIKeyPOICOCUCGBPNNA-UHFFFAOYSA-N
XLogP3.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.91
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 62529324
2-[(4-chlorophenyl)methyl]-N-propan-2-ylheptan-1-amine
CID 63520826
2-[(4-chlorophenyl)methyl]-N-propan-2-ylnonan-1-amine
CID 63523502
2-benzyl-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine
CID 65097173
2-[(4-chlorophenyl)methyl]-4-methoxy-N-propan-2-ylbutan-1-amine
CID 55135216
4-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-N-propan-2-ylbutan-1-amine
CID 62514756
2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine
CID 62514170
2-[(4-chlorophenyl)methyl]-6-methoxy-N-propan-2-ylhexan-1-amine
CID 104649208
2-[(4-chlorophenyl)methyl]-N-propan-2-yl-3-trimethylsilylpropan-1-amine
CID 106323200
2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol
CID 106734361
2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617633
4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine
CID 62515732

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine (CID 62515746) is 2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine is CCS(=O)(=O)CCC(CNC(C)C)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine?
The InChIKey is POICOCUCGBPNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2S/c1-4-21(19,20)10-9-15(12-18-13(2)3)11-14-5-7-16(17)8-6-14/h5-8,13,15,18H,4,9-12H2,1-3H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine?
2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine has a molecular weight of 331.91 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 62515746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).