N-propyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine

C19H32BNO2 — CID 91641357

IUPACN-propyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine
SMILESCCCN(CCC)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H32BNO2/c1-7-12-21(13-8-2)15-16-10-9-11-17(14-16)20-22-18(3,4)19(5,6)23-20/h9-11,14H,7-8,12-13,15H2,1-6H3
InChIKeyMXESWGPVUNLWEC-UHFFFAOYSA-N
MW317.28 g/mol
LogP3.61
Rot. Bonds7

About N-propyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine

N-propyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine (PubChem CID 91641357) has the molecular formula C19H32BNO2 and a molecular weight of 317.28 g/mol. Its IUPAC name is N-propyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-propyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine
PubChem CID91641357
Molecular FormulaC19H32BNO2
Molecular Weight317.28 g/mol
Exact Mass317.25
IUPAC NameN-propyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine
SMILESCCCN(CCC)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H32BNO2/c1-7-12-21(13-8-2)15-16-10-9-11-17(14-16)20-22-18(3,4)19(5,6)23-20/h9-11,14H,7-8,12-13,15H2,1-6H3
InChIKeyMXESWGPVUNLWEC-UHFFFAOYSA-N
XLogP3.61
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-propyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-propyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine (CID 91641357) is N-propyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-propyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-propyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine is CCCN(CCC)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-propyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine?
The InChIKey is MXESWGPVUNLWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BNO2/c1-7-12-21(13-8-2)15-16-10-9-11-17(14-16)20-22-18(3,4)19(5,6)23-20/h9-11,14H,7-8,12-13,15H2,1-6H3.
What are the key properties of N-propyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine?
N-propyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine has a molecular weight of 317.28 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 91641357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).