CID 59957117

C14H16BN2O2 — CID 59957117

IUPAC—
SMILESC[B]ON(c1ccc(N)cc1)c1ccc(OC)cc1
InChIInChI=1S/C14H16BN2O2/c1-15-19-17(12-5-3-11(16)4-6-12)13-7-9-14(18-2)10-8-13/h3-10H,16H2,1-2H3
InChIKeyCDPKTUUCMCNPEQ-UHFFFAOYSA-N
MW255.11 g/mol
LogP3.01
Rot. Bonds5

About CID 59957117

CID 59957117 (PubChem CID 59957117) has the molecular formula C14H16BN2O2 and a molecular weight of 255.11 g/mol.

Molecular Properties

Compound NameCID 59957117
PubChem CID59957117
Molecular FormulaC14H16BN2O2
Molecular Weight255.11 g/mol
Exact Mass255.13
IUPAC Name—
SMILESC[B]ON(c1ccc(N)cc1)c1ccc(OC)cc1
InChIInChI=1S/C14H16BN2O2/c1-15-19-17(12-5-3-11(16)4-6-12)13-7-9-14(18-2)10-8-13/h3-10H,16H2,1-2H3
InChIKeyCDPKTUUCMCNPEQ-UHFFFAOYSA-N
XLogP3.01
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine;ethane
CID 145450258
4-methoxyaniline;hydrobromide
CID 518270
ethane;4-methoxyaniline
CID 144603339
CID 59957135
CID 59957135
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol
CID 164988135
1,1-bis(4-methoxyphenyl)hydrazine;hydrochloride
CID 20517959
4-[1-(4-methoxyphenyl)ethyl]aniline
CID 11644284
4-methoxy-N-(4-methoxyphenyl)-N-methylaniline;hydrochloride
CID 175476332
(4-aminophenyl) formate;4-methoxyaniline
CID 145416787
2-(4-aminophenyl)-N-(4-methoxyphenyl)-N,2-dimethylpropanamide
CID 82546856
(4-methoxy-N-(4-methoxyphenyl)anilino) acetate
CID 175095203

Frequently Asked Questions

What is the IUPAC name of CID 59957117?
The IUPAC name of CID 59957117 (CID 59957117) is not available.
What is the SMILES notation for CID 59957117?
The canonical SMILES for CID 59957117 is C[B]ON(c1ccc(N)cc1)c1ccc(OC)cc1.
What is the InChIKey of CID 59957117?
The InChIKey is CDPKTUUCMCNPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BN2O2/c1-15-19-17(12-5-3-11(16)4-6-12)13-7-9-14(18-2)10-8-13/h3-10H,16H2,1-2H3.
What are the key properties of CID 59957117?
CID 59957117 has a molecular weight of 255.11 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59957117 is sourced from PubChem (CID 59957117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).