CID 89243617

C8H12BN2O — CID 89243617

IUPAC—
SMILESCO[B]N[C@@H](C)c1ccccn1
InChIInChI=1S/C8H12BN2O/c1-7(11-9-12-2)8-5-3-4-6-10-8/h3-7,11H,1-2H3/t7-/m0/s1
InChIKeyRZMGAEFSQFDISZ-ZETCQYMHSA-N
MW163.01 g/mol
LogP0.91
Rot. Bonds4

About CID 89243617

CID 89243617 (PubChem CID 89243617) has the molecular formula C8H12BN2O and a molecular weight of 163.01 g/mol.

Molecular Properties

Compound NameCID 89243617
PubChem CID89243617
Molecular FormulaC8H12BN2O
Molecular Weight163.01 g/mol
Exact Mass163.10
IUPAC Name—
SMILESCO[B]N[C@@H](C)c1ccccn1
InChIInChI=1S/C8H12BN2O/c1-7(11-9-12-2)8-5-3-4-6-10-8/h3-7,11H,1-2H3/t7-/m0/s1
InChIKeyRZMGAEFSQFDISZ-ZETCQYMHSA-N
XLogP0.91
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.01
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-pyridin-2-ylethyl]hydroxylamine
CID 51441798
3-methoxy-N-[(1R)-1-pyridin-2-ylethyl]butan-2-amine
CID 104865186
2-[[(1R)-1-pyridin-2-ylethyl]amino]acetonitrile
CID 81407753
4-methoxy-4-methyl-N-[(1S)-1-pyridin-2-ylethyl]pentan-2-amine
CID 81399712
N-(cyclopropylmethyl)-1-pyridin-2-ylethanamine
CID 21278980
N-(1-iodoethyl)-1-pyridin-2-ylethanamine
CID 174262770
(2S)-3-methyl-N-[(1R)-1-pyridin-2-ylethyl]butan-2-amine
CID 28648178
[(1S)-1-pyridin-2-ylethyl]cyanamide
CID 81401683
N-[(1R)-1-pyridin-2-ylethyl]formamide
CID 40637873
N-(cyclopentylmethyl)-1-pyridin-2-ylethanamine
CID 21279046
N-(1-pyridin-2-ylethyl)thiadiazol-5-amine
CID 107649649
4-methoxy-N-[(1S)-1-pyridin-2-ylethyl]butan-1-amine
CID 104647537

Frequently Asked Questions

What is the IUPAC name of CID 89243617?
The IUPAC name of CID 89243617 (CID 89243617) is not available.
What is the SMILES notation for CID 89243617?
The canonical SMILES for CID 89243617 is CO[B]N[C@@H](C)c1ccccn1.
What is the InChIKey of CID 89243617?
The InChIKey is RZMGAEFSQFDISZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12BN2O/c1-7(11-9-12-2)8-5-3-4-6-10-8/h3-7,11H,1-2H3/t7-/m0/s1.
What are the key properties of CID 89243617?
CID 89243617 has a molecular weight of 163.01 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89243617 is sourced from PubChem (CID 89243617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).