[4-(aminomethyl)phenyl]-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]methanone

C19H17BN2O3 — CID 90676665

IUPAC[4-(aminomethyl)phenyl]-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]methanone
SMILESNCc1ccc(C(=O)c2ccn(-c3ccc4c(c3)B(O)OC4)c2)cc1
InChIInChI=1S/C19H17BN2O3/c21-10-13-1-3-14(4-2-13)19(23)15-7-8-22(11-15)17-6-5-16-12-25-20(24)18(16)9-17/h1-9,11,24H,10,12,21H2
InChIKeyKDQFNVDTQICGQV-UHFFFAOYSA-N
MW332.17 g/mol
LogP1.38
Rot. Bonds4

About [4-(aminomethyl)phenyl]-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]methanone

[4-(aminomethyl)phenyl]-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]methanone (PubChem CID 90676665) has the molecular formula C19H17BN2O3 and a molecular weight of 332.17 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl]-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]methanone
PubChem CID90676665
Molecular FormulaC19H17BN2O3
Molecular Weight332.17 g/mol
Exact Mass332.13
IUPAC Name[4-(aminomethyl)phenyl]-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]methanone
SMILESNCc1ccc(C(=O)c2ccn(-c3ccc4c(c3)B(O)OC4)c2)cc1
InChIInChI=1S/C19H17BN2O3/c21-10-13-1-3-14(4-2-13)19(23)15-7-8-22(11-15)17-6-5-16-12-25-20(24)18(16)9-17/h1-9,11,24H,10,12,21H2
InChIKeyKDQFNVDTQICGQV-UHFFFAOYSA-N
XLogP1.38
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]methanone?
The IUPAC name of [4-(aminomethyl)phenyl]-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]methanone (CID 90676665) is [4-(aminomethyl)phenyl]-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]methanone.
What is the SMILES notation for [4-(aminomethyl)phenyl]-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]methanone?
The canonical SMILES for [4-(aminomethyl)phenyl]-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]methanone is NCc1ccc(C(=O)c2ccn(-c3ccc4c(c3)B(O)OC4)c2)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl]-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]methanone?
The InChIKey is KDQFNVDTQICGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BN2O3/c21-10-13-1-3-14(4-2-13)19(23)15-7-8-22(11-15)17-6-5-16-12-25-20(24)18(16)9-17/h1-9,11,24H,10,12,21H2.
What are the key properties of [4-(aminomethyl)phenyl]-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]methanone?
[4-(aminomethyl)phenyl]-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]methanone has a molecular weight of 332.17 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl]-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]methanone is sourced from PubChem (CID 90676665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).