(2S)-2-methyl-N-(2-methylsulfonylethyl)-4-phenylbutan-1-amine

C14H23NO2S — CID 97250634

IUPAC(2S)-2-methyl-N-(2-methylsulfonylethyl)-4-phenylbutan-1-amine
SMILESC[C@@H](CCc1ccccc1)CNCCS(C)(=O)=O
InChIInChI=1S/C14H23NO2S/c1-13(12-15-10-11-18(2,16)17)8-9-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3/t13-/m0/s1
InChIKeyBPPSMZKQQKVGNA-ZDUSSCGKSA-N
MW269.41 g/mol
LogP1.89
Rot. Bonds8

About (2S)-2-methyl-N-(2-methylsulfonylethyl)-4-phenylbutan-1-amine

(2S)-2-methyl-N-(2-methylsulfonylethyl)-4-phenylbutan-1-amine (PubChem CID 97250634) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is (2S)-2-methyl-N-(2-methylsulfonylethyl)-4-phenylbutan-1-amine.

Molecular Properties

Compound Name(2S)-2-methyl-N-(2-methylsulfonylethyl)-4-phenylbutan-1-amine
PubChem CID97250634
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name(2S)-2-methyl-N-(2-methylsulfonylethyl)-4-phenylbutan-1-amine
SMILESC[C@@H](CCc1ccccc1)CNCCS(C)(=O)=O
InChIInChI=1S/C14H23NO2S/c1-13(12-15-10-11-18(2,16)17)8-9-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3/t13-/m0/s1
InChIKeyBPPSMZKQQKVGNA-ZDUSSCGKSA-N
XLogP1.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N,2-dimethyl-4-phenylbutan-1-amine
CID 134172295
2-methyl-3-phenyl-N-(2-phenylethyl)propan-1-amine
CID 22955490
(2S)-4-(4-methylphenyl)-N-(2-methylsulfonylethyl)butan-2-amine
CID 97230944
(2R)-2-[(2-methyl-4-phenylbutyl)amino]-3-phenylpropanoic acid
CID 120511517
2-methyl-N-(4-phenylbutyl)butan-1-amine
CID 115887248
N-benzyl-2-methyl-5-phenylpentan-1-amine
CID 19048188
2-methyl-4-(4-methylphenyl)-N-propylbutan-1-amine
CID 64664775
2-methyl-3-(4-phenylbutan-2-ylamino)propan-1-ol
CID 65037471
N-(4-phenylbutan-2-yl)thiophene-2-sulfonamide
CID 3722193
1-methylsulfonyl-4-phenylbutan-2-amine
CID 115601043
N-(2-methyl-2-methylsulfonylpropyl)-4-phenylbutan-2-amine
CID 79551723
1-[2-(methanesulfonamido)ethyl]-3-[(2R)-4-phenylbutan-2-yl]urea
CID 36507811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-(2-methylsulfonylethyl)-4-phenylbutan-1-amine?
The IUPAC name of (2S)-2-methyl-N-(2-methylsulfonylethyl)-4-phenylbutan-1-amine (CID 97250634) is (2S)-2-methyl-N-(2-methylsulfonylethyl)-4-phenylbutan-1-amine.
What is the SMILES notation for (2S)-2-methyl-N-(2-methylsulfonylethyl)-4-phenylbutan-1-amine?
The canonical SMILES for (2S)-2-methyl-N-(2-methylsulfonylethyl)-4-phenylbutan-1-amine is C[C@@H](CCc1ccccc1)CNCCS(C)(=O)=O.
What is the InChIKey of (2S)-2-methyl-N-(2-methylsulfonylethyl)-4-phenylbutan-1-amine?
The InChIKey is BPPSMZKQQKVGNA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-13(12-15-10-11-18(2,16)17)8-9-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-methyl-N-(2-methylsulfonylethyl)-4-phenylbutan-1-amine?
(2S)-2-methyl-N-(2-methylsulfonylethyl)-4-phenylbutan-1-amine has a molecular weight of 269.41 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-(2-methylsulfonylethyl)-4-phenylbutan-1-amine is sourced from PubChem (CID 97250634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).