boric acid;3-phenylaniline

C12H14BNO3 — CID 175929728

IUPACboric acid;3-phenylaniline
SMILESNc1cccc(-c2ccccc2)c1.OB(O)O
InChIInChI=1S/C12H11N.BH3O3/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;2-1(3)4/h1-9H,13H2;2-4H
InChIKeyNVVQPCOUTXSJRO-UHFFFAOYSA-N
MW231.06 g/mol
LogP0.88
Rot. Bonds1

About boric acid;3-phenylaniline

boric acid;3-phenylaniline (PubChem CID 175929728) has the molecular formula C12H14BNO3 and a molecular weight of 231.06 g/mol. Its IUPAC name is boric acid;3-phenylaniline.

Molecular Properties

Compound Nameboric acid;3-phenylaniline
PubChem CID175929728
Molecular FormulaC12H14BNO3
Molecular Weight231.06 g/mol
Exact Mass231.11
IUPAC Nameboric acid;3-phenylaniline
SMILESNc1cccc(-c2ccccc2)c1.OB(O)O
InChIInChI=1S/C12H11N.BH3O3/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;2-1(3)4/h1-9H,13H2;2-4H
InChIKeyNVVQPCOUTXSJRO-UHFFFAOYSA-N
XLogP0.88
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.06
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminophenyl)aniline;sulfane
CID 175159845
azulene;boric acid
CID 175218967
sodium 4-(3-aminophenyl)phenolate
CID 174384003
4-(3-aminophenyl)benzoic acid;hydrochloride
CID 2756354
3-[2-(2-phenylphenyl)phenyl]aniline
CID 172502206
aniline;azane;1,1'-biphenyl
CID 172863138
3-[2-[2-(3-aminophenyl)phenyl]phenyl]aniline
CID 18003218
3-[4-(aminomethyl)phenyl]aniline
CID 1394417
3-(3-phenylbenzenecarboximidoyl)aniline
CID 145441675
3-[6-(3-aminophenyl)-4-[4-(3,5-diphenylphenyl)phenyl]-2-pyridinyl]aniline
CID 143332124
3-(4-naphthalen-1-ylphenyl)aniline
CID 154675291
1-(3-phenylphenyl)-3,5-bis[3-(3-phenylphenyl)phenyl]benzene
CID 177124488

Frequently Asked Questions

What is the IUPAC name of boric acid;3-phenylaniline?
The IUPAC name of boric acid;3-phenylaniline (CID 175929728) is boric acid;3-phenylaniline.
What is the SMILES notation for boric acid;3-phenylaniline?
The canonical SMILES for boric acid;3-phenylaniline is Nc1cccc(-c2ccccc2)c1.OB(O)O.
What is the InChIKey of boric acid;3-phenylaniline?
The InChIKey is NVVQPCOUTXSJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.BH3O3/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;2-1(3)4/h1-9H,13H2;2-4H.
What are the key properties of boric acid;3-phenylaniline?
boric acid;3-phenylaniline has a molecular weight of 231.06 g/mol, XLogP of 0.88, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;3-phenylaniline is sourced from PubChem (CID 175929728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).