CID 142406997

C14H22BN2O2 — CID 142406997

IUPAC—
SMILES[H]/N=C/c1c(N)ccc(C)c1[B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C14H22BN2O2/c1-9-6-7-11(17)10(8-16)12(9)15-19-14(4,5)13(2,3)18/h6-8,16,18H,17H2,1-5H3/b16-8+
InChIKeyWNULJKAOVYACOO-LZYBPNLTSA-N
MW261.15 g/mol
LogP1.39
Rot. Bonds5

About CID 142406997

CID 142406997 (PubChem CID 142406997) has the molecular formula C14H22BN2O2 and a molecular weight of 261.15 g/mol.

Molecular Properties

Compound NameCID 142406997
PubChem CID142406997
Molecular FormulaC14H22BN2O2
Molecular Weight261.15 g/mol
Exact Mass261.18
IUPAC Name—
SMILES[H]/N=C/c1c(N)ccc(C)c1[B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C14H22BN2O2/c1-9-6-7-11(17)10(8-16)12(9)15-19-14(4,5)13(2,3)18/h6-8,16,18H,17H2,1-5H3/b16-8+
InChIKeyWNULJKAOVYACOO-LZYBPNLTSA-N
XLogP1.39
TPSA79.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 171527286
CID 171527286
3-chloro-2-methanimidoyl-4-methylaniline
CID 89070323
CID 66587186
CID 66587186
CID 147195893
CID 147195893
CID 153293117
CID 153293117
2-methanimidoyl-3-methylaniline;molecular hydrogen;hydroiodide
CID 145060284
CID 174009392
CID 174009392
CID 174026902
CID 174026902
CID 176701672
CID 176701672
2-methoxy-4-methyl-3-(2-methyliminoethanimidoyl)aniline
CID 166130603
1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol
CID 134297782
CID 142296837
CID 142296837

Frequently Asked Questions

What is the IUPAC name of CID 142406997?
The IUPAC name of CID 142406997 (CID 142406997) is not available.
What is the SMILES notation for CID 142406997?
The canonical SMILES for CID 142406997 is [H]/N=C/c1c(N)ccc(C)c1[B]OC(C)(C)C(C)(C)O.
What is the InChIKey of CID 142406997?
The InChIKey is WNULJKAOVYACOO-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H22BN2O2/c1-9-6-7-11(17)10(8-16)12(9)15-19-14(4,5)13(2,3)18/h6-8,16,18H,17H2,1-5H3/b16-8+.
What are the key properties of CID 142406997?
CID 142406997 has a molecular weight of 261.15 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142406997 is sourced from PubChem (CID 142406997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).