CID 23389090

C9H11BN2O — CID 23389090

IUPAC—
SMILES[B]C(=O)NCCc1ccc(N)cc1
InChIInChI=1S/C9H11BN2O/c10-9(13)12-6-5-7-1-3-8(11)4-2-7/h1-4H,5-6,11H2,(H,12,13)
InChIKeyYPHRHSQIKAGHCO-UHFFFAOYSA-N
MW174.01 g/mol
LogP0.69
Rot. Bonds3

About CID 23389090

CID 23389090 (PubChem CID 23389090) has the molecular formula C9H11BN2O and a molecular weight of 174.01 g/mol.

Molecular Properties

Compound NameCID 23389090
PubChem CID23389090
Molecular FormulaC9H11BN2O
Molecular Weight174.01 g/mol
Exact Mass174.10
IUPAC Name—
SMILES[B]C(=O)NCCc1ccc(N)cc1
InChIInChI=1S/C9H11BN2O/c10-9(13)12-6-5-7-1-3-8(11)4-2-7/h1-4H,5-6,11H2,(H,12,13)
InChIKeyYPHRHSQIKAGHCO-UHFFFAOYSA-N
XLogP0.69
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.01
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoroacetamide;hydrochloride
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N-[2-(4-aminophenyl)ethyl]-2,2-dimethylpropanamide;hydrochloride
CID 119549524
N-[2-(4-aminophenyl)ethyl]-2-methylbutanamide;hydrochloride
CID 119547405
N-[2-(4-aminophenyl)ethyl]-3-phenylpropanamide
CID 39367183
N-[2-(4-aminophenyl)ethyl]-4-propylbenzamide
CID 119549241
N-[2-(4-aminophenyl)ethyl]-3,3,3-trifluoropropanamide;hydrochloride
CID 119548642
6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid
CID 110483471
N-[2-(4-aminophenyl)ethyl]-2-methylpentanamide
CID 61218501
N-[2-(4-aminophenyl)ethyl]-2-fluorobenzamide
CID 39359576

Frequently Asked Questions

What is the IUPAC name of CID 23389090?
The IUPAC name of CID 23389090 (CID 23389090) is not available.
What is the SMILES notation for CID 23389090?
The canonical SMILES for CID 23389090 is [B]C(=O)NCCc1ccc(N)cc1.
What is the InChIKey of CID 23389090?
The InChIKey is YPHRHSQIKAGHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BN2O/c10-9(13)12-6-5-7-1-3-8(11)4-2-7/h1-4H,5-6,11H2,(H,12,13).
What are the key properties of CID 23389090?
CID 23389090 has a molecular weight of 174.01 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23389090 is sourced from PubChem (CID 23389090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).