CID 58064173

C9H12BN — CID 58064173

IUPAC—
SMILES[B]CNc1cccc(CC)c1
InChIInChI=1S/C9H12BN/c1-2-8-4-3-5-9(6-8)11-7-10/h3-6,11H,2,7H2,1H3
InChIKeyDJOTUIFYQAYZLU-UHFFFAOYSA-N
MW145.01 g/mol
LogP1.79
Rot. Bonds3

About CID 58064173

CID 58064173 (PubChem CID 58064173) has the molecular formula C9H12BN and a molecular weight of 145.01 g/mol.

Molecular Properties

Compound NameCID 58064173
PubChem CID58064173
Molecular FormulaC9H12BN
Molecular Weight145.01 g/mol
Exact Mass145.11
IUPAC Name—
SMILES[B]CNc1cccc(CC)c1
InChIInChI=1S/C9H12BN/c1-2-8-4-3-5-9(6-8)11-7-10/h3-6,11H,2,7H2,1H3
InChIKeyDJOTUIFYQAYZLU-UHFFFAOYSA-N
XLogP1.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.01
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-ethylphenyl)methanediamine
CID 89312870
4-(3-ethylanilino)-2-methylbutan-2-ol
CID 79360431
(3-ethylanilino) thiohypofluorite
CID 175524944
3-ethyl-N-(4-phenylbutyl)aniline
CID 114333153
3-ethyl-N-(4-methylsulfanylbutyl)aniline
CID 103087215
2,6-diethyl-N-(3-ethylphenyl)aniline
CID 139833761
N-(2-butoxyethyl)-3-ethylaniline
CID 61483073
N-[(3,5-dichlorophenyl)methyl]-3-ethylaniline
CID 60788560
3-ethyl-N-[(2-methylcyclopropyl)methyl]aniline
CID 131186122
ethyl 3-(3-ethylanilino)propanoate
CID 43365421
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylaniline
CID 123497942
N-[(3,4-dichlorophenyl)methyl]-3-ethylaniline
CID 29298509

Frequently Asked Questions

What is the IUPAC name of CID 58064173?
The IUPAC name of CID 58064173 (CID 58064173) is not available.
What is the SMILES notation for CID 58064173?
The canonical SMILES for CID 58064173 is [B]CNc1cccc(CC)c1.
What is the InChIKey of CID 58064173?
The InChIKey is DJOTUIFYQAYZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BN/c1-2-8-4-3-5-9(6-8)11-7-10/h3-6,11H,2,7H2,1H3.
What are the key properties of CID 58064173?
CID 58064173 has a molecular weight of 145.01 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58064173 is sourced from PubChem (CID 58064173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).