acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine

C13H21NO2 — CID 91361825

IUPACacetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine
SMILESCC(=O)O.CCN[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C11H17N.C2H4O2/c1-4-12-10(3)11-7-5-9(2)6-8-11;1-2(3)4/h5-8,10,12H,4H2,1-3H3;1H3,(H,3,4)/t10-;/m0./s1
InChIKeyLXAMZMRZAUSBGI-PPHPATTJSA-N
MW223.32 g/mol
LogP2.76
Rot. Bonds3

About acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine

acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine (PubChem CID 91361825) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Nameacetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine
PubChem CID91361825
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameacetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine
SMILESCC(=O)O.CCN[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C11H17N.C2H4O2/c1-4-12-10(3)11-7-5-9(2)6-8-11;1-2(3)4/h5-8,10,12H,4H2,1-3H3;1H3,(H,3,4)/t10-;/m0./s1
InChIKeyLXAMZMRZAUSBGI-PPHPATTJSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]propanoic acid
CID 103258828
N-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]acetamide
CID 28684626
N-ethyl-3-[1-(4-methylphenyl)ethylamino]propanamide
CID 62325873
3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid
CID 103246096
2,2-dimethyl-3-[1-(4-methylphenyl)ethylamino]propanoic acid
CID 79624776
methyl 4-[1-(ethylamino)ethyl]benzoate
CID 170764116
N,N-dimethyl-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide
CID 81355442
2-amino-3-[1-(4-methylphenyl)ethylamino]propanamide
CID 103246089
methyl 3-[1-(4-methylphenyl)ethylamino]propanoate
CID 43139755
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285
N-ethyl-1-(4-fluorophenyl)ethanamine
CID 21251078
1-[4-(4-butan-2-ylphenyl)phenyl]-N-ethylethanamine
CID 63424435

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine?
The IUPAC name of acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine (CID 91361825) is acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine?
The canonical SMILES for acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine is CC(=O)O.CCN[C@@H](C)c1ccc(C)cc1.
What is the InChIKey of acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine?
The InChIKey is LXAMZMRZAUSBGI-PPHPATTJSA-N. The full InChI is InChI=1S/C11H17N.C2H4O2/c1-4-12-10(3)11-7-5-9(2)6-8-11;1-2(3)4/h5-8,10,12H,4H2,1-3H3;1H3,(H,3,4)/t10-;/m0./s1.
What are the key properties of acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine?
acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine has a molecular weight of 223.32 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine is sourced from PubChem (CID 91361825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).