(1-amino-3-phenylpropyl)boronic acid

C9H14BNO2 — CID 129319387

IUPAC(1-amino-3-phenylpropyl)boronic acid
SMILESNC(CCc1ccccc1)B(O)O
InChIInChI=1S/C9H14BNO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,12-13H,6-7,11H2
InChIKeyOEHQAQIOURVFLB-UHFFFAOYSA-N
MW179.03 g/mol
LogP-0.04
Rot. Bonds4

About (1-amino-3-phenylpropyl)boronic acid

(1-amino-3-phenylpropyl)boronic acid (PubChem CID 129319387) has the molecular formula C9H14BNO2 and a molecular weight of 179.03 g/mol. Its IUPAC name is (1-amino-3-phenylpropyl)boronic acid.

Molecular Properties

Compound Name(1-amino-3-phenylpropyl)boronic acid
PubChem CID129319387
Molecular FormulaC9H14BNO2
Molecular Weight179.03 g/mol
Exact Mass179.11
IUPAC Name(1-amino-3-phenylpropyl)boronic acid
SMILESNC(CCc1ccccc1)B(O)O
InChIInChI=1S/C9H14BNO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,12-13H,6-7,11H2
InChIKeyOEHQAQIOURVFLB-UHFFFAOYSA-N
XLogP-0.04
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.03
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-chloro-3-phenylpropyl]boronic acid
CID 67683875
2-amino-4-phenylbutan-1-ol
CID 159249603
(2S)-4-phenylbutan-2-amine
CID 6994564
1-hydroperoxy-3-phenylpropan-1-amine
CID 143660596
2-amino-4-phenylbutanenitrile
CID 11159479
2-amino-4-phenylbutan-1-ol;hydrochloride
CID 132647955
1,4-diphenylbutan-2-amine
CID 60820174
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
(3R,4R)-1,6-diphenylhexane-3,4-diol;dihydrochloride
CID 67941860
5-phenylpentane-1,3-diamine
CID 68702978
2-amino-1,4-diphenylbutan-1-ol
CID 10847700

Frequently Asked Questions

What is the IUPAC name of (1-amino-3-phenylpropyl)boronic acid?
The IUPAC name of (1-amino-3-phenylpropyl)boronic acid (CID 129319387) is (1-amino-3-phenylpropyl)boronic acid.
What is the SMILES notation for (1-amino-3-phenylpropyl)boronic acid?
The canonical SMILES for (1-amino-3-phenylpropyl)boronic acid is NC(CCc1ccccc1)B(O)O.
What is the InChIKey of (1-amino-3-phenylpropyl)boronic acid?
The InChIKey is OEHQAQIOURVFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BNO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,12-13H,6-7,11H2.
What are the key properties of (1-amino-3-phenylpropyl)boronic acid?
(1-amino-3-phenylpropyl)boronic acid has a molecular weight of 179.03 g/mol, XLogP of -0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-phenylpropyl)boronic acid is sourced from PubChem (CID 129319387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).