2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide

C17H28N2O — CID 81361574

IUPAC2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)N[C@@H](C)c1cccc(C)c1
InChIInChI=1S/C17H28N2O/c1-5-6-7-11-18-17(20)15(4)19-14(3)16-10-8-9-13(2)12-16/h8-10,12,14-15,19H,5-7,11H2,1-4H3,(H,18,20)/t14-,15?/m0/s1
InChIKeyZCQGKUXISANBIX-MLCCFXAWSA-N
MW276.42 g/mol
LogP3.34
Rot. Bonds8

About 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide

2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide (PubChem CID 81361574) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide.

Molecular Properties

Compound Name2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide
PubChem CID81361574
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)N[C@@H](C)c1cccc(C)c1
InChIInChI=1S/C17H28N2O/c1-5-6-7-11-18-17(20)15(4)19-14(3)16-10-8-9-13(2)12-16/h8-10,12,14-15,19H,5-7,11H2,1-4H3,(H,18,20)/t14-,15?/m0/s1
InChIKeyZCQGKUXISANBIX-MLCCFXAWSA-N
XLogP3.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanamide
CID 81361243
2-[1-(3-fluorophenyl)ethylamino]-N-pentylpropanamide
CID 60720096
ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81361138
N-tert-butyl-2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanamide
CID 81361059
N-[1-(3-methylphenyl)ethyl]hexan-1-amine
CID 43769677
2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 81363547
2-[1-(4-methoxyphenyl)ethylamino]-N-pentylpropanamide
CID 62048218
methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81363693
methyl 2-[1-(3-methylphenyl)ethylamino]propanoate
CID 60781961
methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate
CID 103980274
2-[1-(3,5-dimethylphenyl)ethylamino]-N-ethylpropanamide
CID 81301009
2-[1-(3-bromophenyl)ethylamino]-N-(3-methoxypropyl)propanamide
CID 60744778

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide?
The IUPAC name of 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide (CID 81361574) is 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide.
What is the SMILES notation for 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide?
The canonical SMILES for 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide is CCCCCNC(=O)C(C)N[C@@H](C)c1cccc(C)c1.
What is the InChIKey of 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide?
The InChIKey is ZCQGKUXISANBIX-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H28N2O/c1-5-6-7-11-18-17(20)15(4)19-14(3)16-10-8-9-13(2)12-16/h8-10,12,14-15,19H,5-7,11H2,1-4H3,(H,18,20)/t14-,15?/m0/s1.
What are the key properties of 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide?
2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide has a molecular weight of 276.42 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide is sourced from PubChem (CID 81361574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).