7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one

C19H26BNO3 — CID 170806950

IUPAC7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC1(C)OB(C(=Cc2ccc3c(c2)C(=O)CCC3)CN)OC1(C)C
InChIInChI=1S/C19H26BNO3/c1-18(2)19(3,4)24-20(23-18)15(12-21)10-13-8-9-14-6-5-7-17(22)16(14)11-13/h8-11H,5-7,12,21H2,1-4H3
InChIKeyICDIWLPVEVXMJI-UHFFFAOYSA-N
MW327.23 g/mol
LogP3.18
Rot. Bonds3

About 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one

7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 170806950) has the molecular formula C19H26BNO3 and a molecular weight of 327.23 g/mol. Its IUPAC name is 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID170806950
Molecular FormulaC19H26BNO3
Molecular Weight327.23 g/mol
Exact Mass327.20
IUPAC Name7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC1(C)OB(C(=Cc2ccc3c(c2)C(=O)CCC3)CN)OC1(C)C
InChIInChI=1S/C19H26BNO3/c1-18(2)19(3,4)24-20(23-18)15(12-21)10-13-8-9-14-6-5-7-17(22)16(14)11-13/h8-11H,5-7,12,21H2,1-4H3
InChIKeyICDIWLPVEVXMJI-UHFFFAOYSA-N
XLogP3.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 53.18
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

7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one
CID 170806948
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydroisoindol-1-one
CID 170806552
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170805944
9H-fluoren-9-ylmethyl N-[3-(3-oxo-1,2-dihydroinden-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811396
1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methylphenyl]ethanone
CID 170806653
7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one
CID 170802061
[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol
CID 170805945
[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]methanol
CID 170806243
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzaldehyde
CID 170806599
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-3-ylprop-2-en-1-amine
CID 170805710
1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone
CID 170806634
3-(2-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805815

Frequently Asked Questions

What is the IUPAC name of 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one (CID 170806950) is 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one is CC1(C)OB(C(=Cc2ccc3c(c2)C(=O)CCC3)CN)OC1(C)C.
What is the InChIKey of 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is ICDIWLPVEVXMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BNO3/c1-18(2)19(3,4)24-20(23-18)15(12-21)10-13-8-9-14-6-5-7-17(22)16(14)11-13/h8-11H,5-7,12,21H2,1-4H3.
What are the key properties of 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one?
7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 327.23 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 170806950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).