acetic acid;2-benzylaniline

C15H17NO2 — CID 174872932

IUPACacetic acid;2-benzylaniline
SMILESCC(=O)O.Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C13H13N.C2H4O2/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;1-2(3)4/h1-9H,10,14H2;1H3,(H,3,4)
InChIKeyZBTNCYOAGMASGO-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.95
Rot. Bonds2

About acetic acid;2-benzylaniline

acetic acid;2-benzylaniline (PubChem CID 174872932) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is acetic acid;2-benzylaniline.

Molecular Properties

Compound Nameacetic acid;2-benzylaniline
PubChem CID174872932
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nameacetic acid;2-benzylaniline
SMILESCC(=O)O.Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C13H13N.C2H4O2/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;1-2(3)4/h1-9H,10,14H2;1H3,(H,3,4)
InChIKeyZBTNCYOAGMASGO-UHFFFAOYSA-N
XLogP2.95
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-aminophenyl)methyl]benzoic acid
CID 22360767
2-[[4-[(2-aminophenyl)methyl]phenyl]methyl]aniline
CID 142730612
2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174408593
methanamine;2-[(4-phenylphenyl)methyl]aniline
CID 144956661
2-[(4-ethylphenyl)methyl]aniline
CID 11572028
[4-[(2-aminophenyl)methyl]phenyl]urea
CID 139902177
2-[(4-chlorophenyl)methyl]aniline
CID 18412139
2-(2-aminophenyl)-N-methylacetamide
CID 16772909
2-[(2-aminophenyl)methyl]aniline;aniline
CID 158811697
2-ethylaniline;propane
CID 143529464
ethane;2-ethylaniline
CID 90841248
3,5-diamino-4-[(2-aminophenyl)methyl]benzoic acid
CID 151921237

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-benzylaniline?
The IUPAC name of acetic acid;2-benzylaniline (CID 174872932) is acetic acid;2-benzylaniline.
What is the SMILES notation for acetic acid;2-benzylaniline?
The canonical SMILES for acetic acid;2-benzylaniline is CC(=O)O.Nc1ccccc1Cc1ccccc1.
What is the InChIKey of acetic acid;2-benzylaniline?
The InChIKey is ZBTNCYOAGMASGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N.C2H4O2/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;1-2(3)4/h1-9H,10,14H2;1H3,(H,3,4).
What are the key properties of acetic acid;2-benzylaniline?
acetic acid;2-benzylaniline has a molecular weight of 243.31 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-benzylaniline is sourced from PubChem (CID 174872932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).