N-(3-methoxypropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C16H27BN2O3 — CID 76850015

IUPACN-(3-methoxypropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCOCCCNc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C
InChIInChI=1S/C16H27BN2O3/c1-12-10-13(11-19-14(12)18-8-7-9-20-6)17-21-15(2,3)16(4,5)22-17/h10-11H,7-9H2,1-6H3,(H,18,19)
InChIKeyGFMQUSOAPSKZHB-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.14
Rot. Bonds6

About N-(3-methoxypropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

N-(3-methoxypropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 76850015) has the molecular formula C16H27BN2O3 and a molecular weight of 306.22 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID76850015
Molecular FormulaC16H27BN2O3
Molecular Weight306.22 g/mol
Exact Mass306.21
IUPAC NameN-(3-methoxypropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCOCCCNc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C
InChIInChI=1S/C16H27BN2O3/c1-12-10-13(11-19-14(12)18-8-7-9-20-6)17-21-15(2,3)16(4,5)22-17/h10-11H,7-9H2,1-6H3,(H,18,19)
InChIKeyGFMQUSOAPSKZHB-UHFFFAOYSA-N
XLogP2.14
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of N-(3-methoxypropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 76850015) is N-(3-methoxypropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for N-(3-methoxypropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for N-(3-methoxypropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is COCCCNc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C.
What is the InChIKey of N-(3-methoxypropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is GFMQUSOAPSKZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BN2O3/c1-12-10-13(11-19-14(12)18-8-7-9-20-6)17-21-15(2,3)16(4,5)22-17/h10-11H,7-9H2,1-6H3,(H,18,19).
What are the key properties of N-(3-methoxypropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
N-(3-methoxypropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 306.22 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 76850015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).