acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline

C14H19NO2 — CID 69120578

IUPACacetic acid;3-(3,3-dimethylbut-1-ynyl)aniline
SMILESCC(=O)O.CC(C)(C)C#Cc1cccc(N)c1
InChIInChI=1S/C12H15N.C2H4O2/c1-12(2,3)8-7-10-5-4-6-11(13)9-10;1-2(3)4/h4-6,9H,13H2,1-3H3;1H3,(H,3,4)
InChIKeyBPNNVFAKIWBZDK-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.76
Rot. Bonds

About acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline

acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline (PubChem CID 69120578) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline.

Molecular Properties

Compound Nameacetic acid;3-(3,3-dimethylbut-1-ynyl)aniline
PubChem CID69120578
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameacetic acid;3-(3,3-dimethylbut-1-ynyl)aniline
SMILESCC(=O)O.CC(C)(C)C#Cc1cccc(N)c1
InChIInChI=1S/C12H15N.C2H4O2/c1-12(2,3)8-7-10-5-4-6-11(13)9-10;1-2(3)4/h4-6,9H,13H2,1-3H3;1H3,(H,3,4)
InChIKeyBPNNVFAKIWBZDK-UHFFFAOYSA-N
XLogP2.76
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline?
The IUPAC name of acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline (CID 69120578) is acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline.
What is the SMILES notation for acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline?
The canonical SMILES for acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline is CC(=O)O.CC(C)(C)C#Cc1cccc(N)c1.
What is the InChIKey of acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline?
The InChIKey is BPNNVFAKIWBZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C2H4O2/c1-12(2,3)8-7-10-5-4-6-11(13)9-10;1-2(3)4/h4-6,9H,13H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline?
acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline has a molecular weight of 233.31 g/mol, XLogP of 2.76, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline is sourced from PubChem (CID 69120578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).