ethane;4-(methylamino)butanoic acid;toluene

C14H25NO2 — CID 153336704

IUPACethane;4-(methylamino)butanoic acid;toluene
SMILESCC.CNCCCC(=O)O.Cc1ccccc1
InChIInChI=1S/C7H8.C5H11NO2.C2H6/c1-7-5-3-2-4-6-7;1-6-4-2-3-5(7)8;1-2/h2-6H,1H3;6H,2-4H2,1H3,(H,7,8);1-2H3
InChIKeyIPNPLLPHHHFTBC-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.09
Rot. Bonds4

About ethane;4-(methylamino)butanoic acid;toluene

ethane;4-(methylamino)butanoic acid;toluene (PubChem CID 153336704) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is ethane;4-(methylamino)butanoic acid;toluene.

Molecular Properties

Compound Nameethane;4-(methylamino)butanoic acid;toluene
PubChem CID153336704
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nameethane;4-(methylamino)butanoic acid;toluene
SMILESCC.CNCCCC(=O)O.Cc1ccccc1
InChIInChI=1S/C7H8.C5H11NO2.C2H6/c1-7-5-3-2-4-6-7;1-6-4-2-3-5(7)8;1-2/h2-6H,1H3;6H,2-4H2,1H3,(H,7,8);1-2H3
InChIKeyIPNPLLPHHHFTBC-UHFFFAOYSA-N
XLogP3.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.09
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

pentanedioic acid;toluene
CID 159822689
Butanoic acid, 4-(methylamino)-, sodium salt (1:1)
CID 162082656
dilithium;hydride;4-(methylamino)butanoic acid
CID 173352430
ethane;5-(methylamino)pentanoic acid
CID 178043439
disodium;hydride;4-(methylamino)butanoic acid;sulfane
CID 175037506
5-(methylamino)pentanoic acid
CID 91583432
6-(methylamino)hexanoic acid
CID 4989372
dodecanedioic acid;1,4-xylene
CID 66586315
4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid
CID 168831569
ethane;2-(methylamino)acetamide;toluene
CID 143083884
4-(methylamino)-N-phenylbutanamide;hydrochloride
CID 75493451
1-(methylamino)-7-phenylheptan-4-one
CID 116555547

Frequently Asked Questions

What is the IUPAC name of ethane;4-(methylamino)butanoic acid;toluene?
The IUPAC name of ethane;4-(methylamino)butanoic acid;toluene (CID 153336704) is ethane;4-(methylamino)butanoic acid;toluene.
What is the SMILES notation for ethane;4-(methylamino)butanoic acid;toluene?
The canonical SMILES for ethane;4-(methylamino)butanoic acid;toluene is CC.CNCCCC(=O)O.Cc1ccccc1.
What is the InChIKey of ethane;4-(methylamino)butanoic acid;toluene?
The InChIKey is IPNPLLPHHHFTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C5H11NO2.C2H6/c1-7-5-3-2-4-6-7;1-6-4-2-3-5(7)8;1-2/h2-6H,1H3;6H,2-4H2,1H3,(H,7,8);1-2H3.
What are the key properties of ethane;4-(methylamino)butanoic acid;toluene?
ethane;4-(methylamino)butanoic acid;toluene has a molecular weight of 239.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(methylamino)butanoic acid;toluene is sourced from PubChem (CID 153336704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).