4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol

C16H27BN2O4 — CID 171891256

IUPAC4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol
SMILESCNCCC(O)C(O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H27BN2O4/c1-15(2)16(3,4)23-17(22-15)12-8-11(9-19-10-12)14(21)13(20)6-7-18-5/h8-10,13-14,18,20-21H,6-7H2,1-5H3
InChIKeyCYXGGXLTAOJXRW-UHFFFAOYSA-N
MW322.21 g/mol
LogP0.38
Rot. Bonds6

About 4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol

4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol (PubChem CID 171891256) has the molecular formula C16H27BN2O4 and a molecular weight of 322.21 g/mol. Its IUPAC name is 4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol.

Molecular Properties

Compound Name4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol
PubChem CID171891256
Molecular FormulaC16H27BN2O4
Molecular Weight322.21 g/mol
Exact Mass322.21
IUPAC Name4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol
SMILESCNCCC(O)C(O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H27BN2O4/c1-15(2)16(3,4)23-17(22-15)12-8-11(9-19-10-12)14(21)13(20)6-7-18-5/h8-10,13-14,18,20-21H,6-7H2,1-5H3
InChIKeyCYXGGXLTAOJXRW-UHFFFAOYSA-N
XLogP0.38
TPSA83.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butyl] ethanethioate
CID 171876923
2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid
CID 170824995
tert-butyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate
CID 170833154
N-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxymethyl]hexan-1-amine
CID 174018954
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate
CID 170835212
3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol
CID 171858976
N-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetamide
CID 59619737
4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol
CID 171882295
1-(6-chloro-5-methyl-3-pyridinyl)-4-(methylamino)butane-1,2-diol
CID 171889916
4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol
CID 171875129
N-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-1-amine
CID 70868332
methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate
CID 91052509

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol?
The IUPAC name of 4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol (CID 171891256) is 4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol.
What is the SMILES notation for 4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol?
The canonical SMILES for 4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol is CNCCC(O)C(O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol?
The InChIKey is CYXGGXLTAOJXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BN2O4/c1-15(2)16(3,4)23-17(22-15)12-8-11(9-19-10-12)14(21)13(20)6-7-18-5/h8-10,13-14,18,20-21H,6-7H2,1-5H3.
What are the key properties of 4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol?
4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol has a molecular weight of 322.21 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol is sourced from PubChem (CID 171891256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).