CID 89055179

C9H14BN2O — CID 89055179

IUPAC—
SMILESCO[B]NCc1ccc(CN)cc1
InChIInChI=1S/C9H14BN2O/c1-13-10-12-7-9-4-2-8(6-11)3-5-9/h2-5,12H,6-7,11H2,1H3
InChIKeyAFKPBVCETLFLFE-UHFFFAOYSA-N
MW177.04 g/mol
LogP0.42
Rot. Bonds5

About CID 89055179

CID 89055179 (PubChem CID 89055179) has the molecular formula C9H14BN2O and a molecular weight of 177.04 g/mol.

Molecular Properties

Compound NameCID 89055179
PubChem CID89055179
Molecular FormulaC9H14BN2O
Molecular Weight177.04 g/mol
Exact Mass177.12
IUPAC Name—
SMILESCO[B]NCc1ccc(CN)cc1
InChIInChI=1S/C9H14BN2O/c1-13-10-12-7-9-4-2-8(6-11)3-5-9/h2-5,12H,6-7,11H2,1H3
InChIKeyAFKPBVCETLFLFE-UHFFFAOYSA-N
XLogP0.42
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.04
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzylamine
CID 7504
1,4-Benzenedimethanamine
CID 68315
4-Methylbenzylamine
CID 66035
1-(4-Methylphenyl)ethylamine
CID 577386
4-(Aminomethyl)benzonitrile
CID 82608
4-(Trifluoromethyl)benzylamine
CID 76804
4-Isopropylbenzylamine
CID 138221
(4-Ethylphenyl)methanamine
CID 3870219
Benzylaminium
CID 4996382
Diaminophenylmethane
CID 6367052
4-Dimethylaminomethylbenzylamine
CID 193714
4-(Aminomethyl)benzeneboronic acid hydrochloride
CID 2734311

Frequently Asked Questions

What is the IUPAC name of CID 89055179?
The IUPAC name of CID 89055179 (CID 89055179) is not available.
What is the SMILES notation for CID 89055179?
The canonical SMILES for CID 89055179 is CO[B]NCc1ccc(CN)cc1.
What is the InChIKey of CID 89055179?
The InChIKey is AFKPBVCETLFLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BN2O/c1-13-10-12-7-9-4-2-8(6-11)3-5-9/h2-5,12H,6-7,11H2,1H3.
What are the key properties of CID 89055179?
CID 89055179 has a molecular weight of 177.04 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055179 is sourced from PubChem (CID 89055179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).