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

C28H31BN2O3 — CID 90274526

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone
SMILESCC1(C)OB(O)c2cc(-c3cccc(C(=O)N4CCC(c5cccc(CN)c5)CC4)c3)ccc21
InChIInChI=1S/C28H31BN2O3/c1-28(2)25-10-9-23(17-26(25)29(33)34-28)22-7-4-8-24(16-22)27(32)31-13-11-20(12-14-31)21-6-3-5-19(15-21)18-30/h3-10,15-17,20,33H,11-14,18,30H2,1-2H3
InChIKeyPIXCJOOQUDIZBT-UHFFFAOYSA-N
MW454.38 g/mol
LogP3.78
Rot. Bonds4

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

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone (PubChem CID 90274526) has the molecular formula C28H31BN2O3 and a molecular weight of 454.38 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone
PubChem CID90274526
Molecular FormulaC28H31BN2O3
Molecular Weight454.38 g/mol
Exact Mass454.24
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone
SMILESCC1(C)OB(O)c2cc(-c3cccc(C(=O)N4CCC(c5cccc(CN)c5)CC4)c3)ccc21
InChIInChI=1S/C28H31BN2O3/c1-28(2)25-10-9-23(17-26(25)29(33)34-28)22-7-4-8-24(16-22)27(32)31-13-11-20(12-14-31)21-6-3-5-19(15-21)18-30/h3-10,15-17,20,33H,11-14,18,30H2,1-2H3
InChIKeyPIXCJOOQUDIZBT-UHFFFAOYSA-N
XLogP3.78
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-(aminomethyl)cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone
CID 163696376
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[7-[hydroxy(dimethyl)silyl]naphthalen-2-yl]methanone
CID 90213570
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1-(4-hydroxyphenyl)ethanone
CID 22266044
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid
CID 90206946
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone
CID 22266034
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 23587301
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5S,6R)-5,6-dihydroxy-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methanone
CID 71037642

Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone (CID 90274526) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone is CC1(C)OB(O)c2cc(-c3cccc(C(=O)N4CCC(c5cccc(CN)c5)CC4)c3)ccc21.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone?
The InChIKey is PIXCJOOQUDIZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BN2O3/c1-28(2)25-10-9-23(17-26(25)29(33)34-28)22-7-4-8-24(16-22)27(32)31-13-11-20(12-14-31)21-6-3-5-19(15-21)18-30/h3-10,15-17,20,33H,11-14,18,30H2,1-2H3.
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone has a molecular weight of 454.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone is sourced from PubChem (CID 90274526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).