3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol

C18H28BNO3 — CID 170806650

IUPAC3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol
SMILESCC1(C)OB(C(=Cc2ccc(CCCO)cc2)CN)OC1(C)C
InChIInChI=1S/C18H28BNO3/c1-17(2)18(3,4)23-19(22-17)16(13-20)12-15-9-7-14(8-10-15)6-5-11-21/h7-10,12,21H,5-6,11,13,20H2,1-4H3
InChIKeyUKRXDDSYOHXBNA-UHFFFAOYSA-N
MW317.24 g/mol
LogP2.59
Rot. Bonds6

About 3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol

3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol (PubChem CID 170806650) has the molecular formula C18H28BNO3 and a molecular weight of 317.24 g/mol. Its IUPAC name is 3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol
PubChem CID170806650
Molecular FormulaC18H28BNO3
Molecular Weight317.24 g/mol
Exact Mass317.22
IUPAC Name3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol
SMILESCC1(C)OB(C(=Cc2ccc(CCCO)cc2)CN)OC1(C)C
InChIInChI=1S/C18H28BNO3/c1-17(2)18(3,4)23-19(22-17)16(13-20)12-15-9-7-14(8-10-15)6-5-11-21/h7-10,12,21H,5-6,11,13,20H2,1-4H3
InChIKeyUKRXDDSYOHXBNA-UHFFFAOYSA-N
XLogP2.59
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol?
The IUPAC name of 3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol (CID 170806650) is 3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol.
What is the SMILES notation for 3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol?
The canonical SMILES for 3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol is CC1(C)OB(C(=Cc2ccc(CCCO)cc2)CN)OC1(C)C.
What is the InChIKey of 3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol?
The InChIKey is UKRXDDSYOHXBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO3/c1-17(2)18(3,4)23-19(22-17)16(13-20)12-15-9-7-14(8-10-15)6-5-11-21/h7-10,12,21H,5-6,11,13,20H2,1-4H3.
What are the key properties of 3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol?
3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol has a molecular weight of 317.24 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol is sourced from PubChem (CID 170806650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).