N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine

C13H21NO2S — CID 81375092

IUPACN-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine
SMILESCc1ccccc1[C@H](C)NCCCS(C)(=O)=O
InChIInChI=1S/C13H21NO2S/c1-11-7-4-5-8-13(11)12(2)14-9-6-10-17(3,15)16/h4-5,7-8,12,14H,6,9-10H2,1-3H3/t12-/m0/s1
InChIKeyGRTPSNWTMNLZKX-LBPRGKRZSA-N
MW255.38 g/mol
LogP2.08
Rot. Bonds6

About N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine

N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine (PubChem CID 81375092) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine
PubChem CID81375092
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine
SMILESCc1ccccc1[C@H](C)NCCCS(C)(=O)=O
InChIInChI=1S/C13H21NO2S/c1-11-7-4-5-8-13(11)12(2)14-9-6-10-17(3,15)16/h4-5,7-8,12,14H,6,9-10H2,1-3H3/t12-/m0/s1
InChIKeyGRTPSNWTMNLZKX-LBPRGKRZSA-N
XLogP2.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethylsulfonyl-N-[1-(2-methylphenyl)ethyl]propan-1-amine
CID 65092891
N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 103915804
(1R)-N-(2-tert-butylsulfonylethyl)-1-(2-methylphenyl)ethanamine
CID 106724109
N'-[1-(2-methylphenyl)ethyl]propane-1,3-diamine
CID 60889520
N-[1-(2-methylphenyl)ethyl]pentan-1-amine
CID 43177677
N-[(1R)-1-(2-methylphenyl)ethyl]heptan-1-amine
CID 81373594
6-[[(1S)-1-(2-methylphenyl)ethyl]amino]hexan-1-ol
CID 107703523
N-[1-(2-methylphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43181577
4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile
CID 81374879
N-[(1R)-1-(2-methylphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28653117
2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione
CID 112801132
4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine
CID 104647527

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine (CID 81375092) is N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine is Cc1ccccc1[C@H](C)NCCCS(C)(=O)=O.
What is the InChIKey of N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is GRTPSNWTMNLZKX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-11-7-4-5-8-13(11)12(2)14-9-6-10-17(3,15)16/h4-5,7-8,12,14H,6,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine?
N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 255.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 81375092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).