CID 149106490

C7H8BN — CID 149106490

IUPAC—
SMILES[B]c1cccc(C)c1N
InChIInChI=1S/C7H8BN/c1-5-3-2-4-6(8)7(5)9/h2-4H,9H2,1H3
InChIKeyKXYMPCJLDLYBNT-UHFFFAOYSA-N
MW116.96 g/mol
LogP0.37
Rot. Bonds

About CID 149106490

CID 149106490 (PubChem CID 149106490) has the molecular formula C7H8BN and a molecular weight of 116.96 g/mol.

Molecular Properties

Compound NameCID 149106490
PubChem CID149106490
Molecular FormulaC7H8BN
Molecular Weight116.96 g/mol
Exact Mass117.07
IUPAC Name—
SMILES[B]c1cccc(C)c1N
InChIInChI=1S/C7H8BN/c1-5-3-2-4-6(8)7(5)9/h2-4H,9H2,1H3
InChIKeyKXYMPCJLDLYBNT-UHFFFAOYSA-N
XLogP0.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.96
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethylaniline;2-methylaniline
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dichloroiron;2,6-dimethylaniline
CID 175869472
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CID 174539697
CID 174539697
methanol;3-methylbenzene-1,2-diamine
CID 174839717
2-methyl-6-propan-2-ylaniline
CID 162117439
2-[2-(2-amino-3-methylphenyl)ethyl]phenol
CID 174546991
2-methyl-6-propan-2-ylaniline;hydrofluoride
CID 174802119
2-methylaniline;dihydrochloride
CID 23331471
CID 159002136
CID 159002136
CID 67897123
CID 67897123
CID 175394275
CID 175394275

Frequently Asked Questions

What is the IUPAC name of CID 149106490?
The IUPAC name of CID 149106490 (CID 149106490) is not available.
What is the SMILES notation for CID 149106490?
The canonical SMILES for CID 149106490 is [B]c1cccc(C)c1N.
What is the InChIKey of CID 149106490?
The InChIKey is KXYMPCJLDLYBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BN/c1-5-3-2-4-6(8)7(5)9/h2-4H,9H2,1H3.
What are the key properties of CID 149106490?
CID 149106490 has a molecular weight of 116.96 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149106490 is sourced from PubChem (CID 149106490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).