2-(cyclopentylmethylsulfonyl)-3-methyl-1-phenylbutan-1-amine

C17H27NO2S — CID 64675717

IUPAC2-(cyclopentylmethylsulfonyl)-3-methyl-1-phenylbutan-1-amine
SMILESCC(C)C(C(N)c1ccccc1)S(=O)(=O)CC1CCCC1
InChIInChI=1S/C17H27NO2S/c1-13(2)17(16(18)15-10-4-3-5-11-15)21(19,20)12-14-8-6-7-9-14/h3-5,10-11,13-14,16-17H,6-9,12,18H2,1-2H3
InChIKeyVFCCEUWGOGXQQL-UHFFFAOYSA-N
MW309.47 g/mol
LogP3.32
Rot. Bonds6

About 2-(cyclopentylmethylsulfonyl)-3-methyl-1-phenylbutan-1-amine

2-(cyclopentylmethylsulfonyl)-3-methyl-1-phenylbutan-1-amine (PubChem CID 64675717) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is 2-(cyclopentylmethylsulfonyl)-3-methyl-1-phenylbutan-1-amine.

Molecular Properties

Compound Name2-(cyclopentylmethylsulfonyl)-3-methyl-1-phenylbutan-1-amine
PubChem CID64675717
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Name2-(cyclopentylmethylsulfonyl)-3-methyl-1-phenylbutan-1-amine
SMILESCC(C)C(C(N)c1ccccc1)S(=O)(=O)CC1CCCC1
InChIInChI=1S/C17H27NO2S/c1-13(2)17(16(18)15-10-4-3-5-11-15)21(19,20)12-14-8-6-7-9-14/h3-5,10-11,13-14,16-17H,6-9,12,18H2,1-2H3
InChIKeyVFCCEUWGOGXQQL-UHFFFAOYSA-N
XLogP3.32
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethylsulfonyl)-3-methyl-1-phenylbutan-1-amine?
The IUPAC name of 2-(cyclopentylmethylsulfonyl)-3-methyl-1-phenylbutan-1-amine (CID 64675717) is 2-(cyclopentylmethylsulfonyl)-3-methyl-1-phenylbutan-1-amine.
What is the SMILES notation for 2-(cyclopentylmethylsulfonyl)-3-methyl-1-phenylbutan-1-amine?
The canonical SMILES for 2-(cyclopentylmethylsulfonyl)-3-methyl-1-phenylbutan-1-amine is CC(C)C(C(N)c1ccccc1)S(=O)(=O)CC1CCCC1.
What is the InChIKey of 2-(cyclopentylmethylsulfonyl)-3-methyl-1-phenylbutan-1-amine?
The InChIKey is VFCCEUWGOGXQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-13(2)17(16(18)15-10-4-3-5-11-15)21(19,20)12-14-8-6-7-9-14/h3-5,10-11,13-14,16-17H,6-9,12,18H2,1-2H3.
What are the key properties of 2-(cyclopentylmethylsulfonyl)-3-methyl-1-phenylbutan-1-amine?
2-(cyclopentylmethylsulfonyl)-3-methyl-1-phenylbutan-1-amine has a molecular weight of 309.47 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethylsulfonyl)-3-methyl-1-phenylbutan-1-amine is sourced from PubChem (CID 64675717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).