aniline;ethane;2-methylprop-1-ene

C12H21N — CID 123218647

IUPACaniline;ethane;2-methylprop-1-ene
SMILESC=C(C)C.CC.Nc1ccccc1
InChIInChI=1S/C6H7N.C4H8.C2H6/c7-6-4-2-1-3-5-6;1-4(2)3;1-2/h1-5H,7H2;1H2,2-3H3;1-2H3
InChIKeyUXRZIDYLGMEHIR-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.88
Rot. Bonds

About aniline;ethane;2-methylprop-1-ene

aniline;ethane;2-methylprop-1-ene (PubChem CID 123218647) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is aniline;ethane;2-methylprop-1-ene.

Molecular Properties

Compound Nameaniline;ethane;2-methylprop-1-ene
PubChem CID123218647
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Nameaniline;ethane;2-methylprop-1-ene
SMILESC=C(C)C.CC.Nc1ccccc1
InChIInChI=1S/C6H7N.C4H8.C2H6/c7-6-4-2-1-3-5-6;1-4(2)3;1-2/h1-5H,7H2;1H2,2-3H3;1-2H3
InChIKeyUXRZIDYLGMEHIR-UHFFFAOYSA-N
XLogP3.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 158321840
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Frequently Asked Questions

What is the IUPAC name of aniline;ethane;2-methylprop-1-ene?
The IUPAC name of aniline;ethane;2-methylprop-1-ene (CID 123218647) is aniline;ethane;2-methylprop-1-ene.
What is the SMILES notation for aniline;ethane;2-methylprop-1-ene?
The canonical SMILES for aniline;ethane;2-methylprop-1-ene is C=C(C)C.CC.Nc1ccccc1.
What is the InChIKey of aniline;ethane;2-methylprop-1-ene?
The InChIKey is UXRZIDYLGMEHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C4H8.C2H6/c7-6-4-2-1-3-5-6;1-4(2)3;1-2/h1-5H,7H2;1H2,2-3H3;1-2H3.
What are the key properties of aniline;ethane;2-methylprop-1-ene?
aniline;ethane;2-methylprop-1-ene has a molecular weight of 179.31 g/mol, XLogP of 3.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;ethane;2-methylprop-1-ene is sourced from PubChem (CID 123218647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).