CID 88874931

C7H8BN — CID 88874931

IUPAC—
SMILES[B]c1ccc(N)c(C)c1
InChIInChI=1S/C7H8BN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3
InChIKeySEKVQAYKVVYGGG-UHFFFAOYSA-N
MW116.96 g/mol
LogP0.37
Rot. Bonds

About CID 88874931

CID 88874931 (PubChem CID 88874931) has the molecular formula C7H8BN and a molecular weight of 116.96 g/mol.

Molecular Properties

Compound NameCID 88874931
PubChem CID88874931
Molecular FormulaC7H8BN
Molecular Weight116.96 g/mol
Exact Mass117.07
IUPAC Name—
SMILES[B]c1ccc(N)c(C)c1
InChIInChI=1S/C7H8BN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3
InChIKeySEKVQAYKVVYGGG-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

CID 144556963
CID 144556963
bis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate
CID 67544353
4-[4-(4-amino-3-methylphenyl)phenyl]-2-methylaniline
CID 57313034
2-methylbenzene-1,4-diamine;sulfane
CID 174900310
CID 123653070
CID 123653070
CID 89203110
CID 89203110
azane;4-bromo-2-methylaniline
CID 175038668
2,4-dimethylaniline;methanol
CID 70633605
4-(4-amino-3-methylphenyl)-2-methylaniline;formaldehyde
CID 165129640
2-methyl-4-(4-methylphenyl)aniline
CID 23005184
4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline;azane
CID 155059275
4-(aminomethyl)-2-methylaniline
CID 18727732

Frequently Asked Questions

What is the IUPAC name of CID 88874931?
The IUPAC name of CID 88874931 (CID 88874931) is not available.
What is the SMILES notation for CID 88874931?
The canonical SMILES for CID 88874931 is [B]c1ccc(N)c(C)c1.
What is the InChIKey of CID 88874931?
The InChIKey is SEKVQAYKVVYGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3.
What are the key properties of CID 88874931?
CID 88874931 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 88874931 is sourced from PubChem (CID 88874931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).