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

C16H26BNO4 — CID 171858976

IUPAC3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol
SMILESCNCC(O)C(O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H26BNO4/c1-15(2)16(3,4)22-17(21-15)12-8-6-7-11(9-12)14(20)13(19)10-18-5/h6-9,13-14,18-20H,10H2,1-5H3
InChIKeyKNFKMEQNAWUCTF-UHFFFAOYSA-N
MW307.20 g/mol
LogP0.60
Rot. Bonds5

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

3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol (PubChem CID 171858976) has the molecular formula C16H26BNO4 and a molecular weight of 307.20 g/mol. Its IUPAC name is 3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol
PubChem CID171858976
Molecular FormulaC16H26BNO4
Molecular Weight307.20 g/mol
Exact Mass307.20
IUPAC Name3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol
SMILESCNCC(O)C(O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H26BNO4/c1-15(2)16(3,4)22-17(21-15)12-8-6-7-11(9-12)14(20)13(19)10-18-5/h6-9,13-14,18-20H,10H2,1-5H3
InChIKeyKNFKMEQNAWUCTF-UHFFFAOYSA-N
XLogP0.60
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol
CID 171882295
(1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 164536372
3-(methylamino)-1-[3-(methylamino)phenyl]propane-1,2-diol
CID 171857694
1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171857797
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
CID 69316253
N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 138040146
2-[3-(1-methoxyethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90027429
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
CID 171858052
(2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 99774987
2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163198816
(1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 99773336
4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol
CID 171891256

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol?
The IUPAC name of 3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol (CID 171858976) is 3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol is CNCC(O)C(O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol?
The InChIKey is KNFKMEQNAWUCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO4/c1-15(2)16(3,4)22-17(21-15)12-8-6-7-11(9-12)14(20)13(19)10-18-5/h6-9,13-14,18-20H,10H2,1-5H3.
What are the key properties of 3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol?
3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol has a molecular weight of 307.20 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol is sourced from PubChem (CID 171858976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).