4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine

C16H26BNO3 — CID 58473538

IUPAC4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine
SMILESCC1(C)OB(c2ccc(OCCCCN)cc2)OC1(C)C
InChIInChI=1S/C16H26BNO3/c1-15(2)16(3,4)21-17(20-15)13-7-9-14(10-8-13)19-12-6-5-11-18/h7-10H,5-6,11-12,18H2,1-4H3
InChIKeyAMWLXBAMFANJBS-UHFFFAOYSA-N
MW291.20 g/mol
LogP2.10
Rot. Bonds6

About 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine

4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine (PubChem CID 58473538) has the molecular formula C16H26BNO3 and a molecular weight of 291.20 g/mol. Its IUPAC name is 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine.

Molecular Properties

Compound Name4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine
PubChem CID58473538
Molecular FormulaC16H26BNO3
Molecular Weight291.20 g/mol
Exact Mass291.20
IUPAC Name4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine
SMILESCC1(C)OB(c2ccc(OCCCCN)cc2)OC1(C)C
InChIInChI=1S/C16H26BNO3/c1-15(2)16(3,4)21-17(20-15)13-7-9-14(10-8-13)19-12-6-5-11-18/h7-10H,5-6,11-12,18H2,1-4H3
InChIKeyAMWLXBAMFANJBS-UHFFFAOYSA-N
XLogP2.10
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate
CID 175190620
2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249624
2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate
CID 142390817
2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249696
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol
CID 161056043
1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one
CID 58473716
2-[4-(2-methoxy-2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169243364
4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane
CID 113249657
4-[4-(2,2,3,3-tetramethylcyclopropyl)phenoxy]butan-1-amine
CID 142342723

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine?
The IUPAC name of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine (CID 58473538) is 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine.
What is the SMILES notation for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine?
The canonical SMILES for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine is CC1(C)OB(c2ccc(OCCCCN)cc2)OC1(C)C.
What is the InChIKey of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine?
The InChIKey is AMWLXBAMFANJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO3/c1-15(2)16(3,4)21-17(20-15)13-7-9-14(10-8-13)19-12-6-5-11-18/h7-10H,5-6,11-12,18H2,1-4H3.
What are the key properties of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine?
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine has a molecular weight of 291.20 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine is sourced from PubChem (CID 58473538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).