CID 176701672

C17H34BN2O2 — CID 176701672

IUPAC—
SMILESCC.CC.CNc1ccc([B]OC(C)(C)C(C)(C)O)cc1N
InChIInChI=1S/C13H22BN2O2.2C2H6/c1-12(2,17)13(3,4)18-14-9-6-7-11(16-5)10(15)8-9;2*1-2/h6-8,16-17H,15H2,1-5H3;2*1-2H3
InChIKeyMDXLLNXQKUAMMO-UHFFFAOYSA-N
MW309.28 g/mol
LogP3.17
Rot. Bonds5

About CID 176701672

CID 176701672 (PubChem CID 176701672) has the molecular formula C17H34BN2O2 and a molecular weight of 309.28 g/mol.

Molecular Properties

Compound NameCID 176701672
PubChem CID176701672
Molecular FormulaC17H34BN2O2
Molecular Weight309.28 g/mol
Exact Mass309.27
IUPAC Name—
SMILESCC.CC.CNc1ccc([B]OC(C)(C)C(C)(C)O)cc1N
InChIInChI=1S/C13H22BN2O2.2C2H6/c1-12(2,17)13(3,4)18-14-9-6-7-11(16-5)10(15)8-9;2*1-2/h6-8,16-17H,15H2,1-5H3;2*1-2H3
InChIKeyMDXLLNXQKUAMMO-UHFFFAOYSA-N
XLogP3.17
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.17
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'}

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Related Compounds

1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine
CID 17750277
N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 57362342
N-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 11957892
N-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 57976762
N-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline hydrochloride
CID 75486656
N-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline hydrochloride
CID 165664331
N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 69028649
2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 163700525
1-[6-Amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol
CID 171735035
N-ethyl-N'-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-diamine
CID 173856219
1-[[6-Amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol
CID 174167227
2-diazenyl-N-(3-fluoropropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 177156338

Frequently Asked Questions

What is the IUPAC name of CID 176701672?
The IUPAC name of CID 176701672 (CID 176701672) is not available.
What is the SMILES notation for CID 176701672?
The canonical SMILES for CID 176701672 is CC.CC.CNc1ccc([B]OC(C)(C)C(C)(C)O)cc1N.
What is the InChIKey of CID 176701672?
The InChIKey is MDXLLNXQKUAMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BN2O2.2C2H6/c1-12(2,17)13(3,4)18-14-9-6-7-11(16-5)10(15)8-9;2*1-2/h6-8,16-17H,15H2,1-5H3;2*1-2H3.
What are the key properties of CID 176701672?
CID 176701672 has a molecular weight of 309.28 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176701672 is sourced from PubChem (CID 176701672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).