5-[N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]heptan-3-ol

C20H34BNO3 — CID 144602632

IUPAC5-[N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]heptan-3-ol
SMILESCCC(O)CC(CC)N(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H34BNO3/c1-8-16(14-18(23)9-2)22(7)17-12-10-15(11-13-17)21-24-19(3,4)20(5,6)25-21/h10-13,16,18,23H,8-9,14H2,1-7H3
InChIKeyMQFUUAWDVYHYDJ-UHFFFAOYSA-N
MW347.31 g/mol
LogP3.36
Rot. Bonds7

About 5-[N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]heptan-3-ol

5-[N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]heptan-3-ol (PubChem CID 144602632) has the molecular formula C20H34BNO3 and a molecular weight of 347.31 g/mol. Its IUPAC name is 5-[N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]heptan-3-ol.

Molecular Properties

Compound Name5-[N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]heptan-3-ol
PubChem CID144602632
Molecular FormulaC20H34BNO3
Molecular Weight347.31 g/mol
Exact Mass347.26
IUPAC Name5-[N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]heptan-3-ol
SMILESCCC(O)CC(CC)N(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H34BNO3/c1-8-16(14-18(23)9-2)22(7)17-12-10-15(11-13-17)21-24-19(3,4)20(5,6)25-21/h10-13,16,18,23H,8-9,14H2,1-7H3
InChIKeyMQFUUAWDVYHYDJ-UHFFFAOYSA-N
XLogP3.36
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)phenoxy]butan-2-ol
CID 59217675
N-(4-ethenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 142373817
N-[4-(4-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 153472793
N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
CID 71113317
2-[4-(chloromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739086
(1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 99773336
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-ol
CID 123868191
ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 124636495
2-(4-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145014967
N-propyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine;hydrochloride
CID 71306598
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148

Frequently Asked Questions

What is the IUPAC name of 5-[N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]heptan-3-ol?
The IUPAC name of 5-[N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]heptan-3-ol (CID 144602632) is 5-[N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]heptan-3-ol.
What is the SMILES notation for 5-[N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]heptan-3-ol?
The canonical SMILES for 5-[N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]heptan-3-ol is CCC(O)CC(CC)N(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 5-[N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]heptan-3-ol?
The InChIKey is MQFUUAWDVYHYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34BNO3/c1-8-16(14-18(23)9-2)22(7)17-12-10-15(11-13-17)21-24-19(3,4)20(5,6)25-21/h10-13,16,18,23H,8-9,14H2,1-7H3.
What are the key properties of 5-[N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]heptan-3-ol?
5-[N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]heptan-3-ol has a molecular weight of 347.31 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]heptan-3-ol is sourced from PubChem (CID 144602632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).