[4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine

C14H21BClNO3 — CID 174780510

IUPAC[4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCOc1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)cc1CN
InChIInChI=1S/C14H21BClNO3/c1-13(2)14(3,4)20-15(19-13)10-6-9(8-17)12(18-5)7-11(10)16/h6-7H,8,17H2,1-5H3
InChIKeyPWKYUNWXMOZPJB-UHFFFAOYSA-N
MW297.59 g/mol
LogP2.11
Rot. Bonds3

About [4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine

[4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (PubChem CID 174780510) has the molecular formula C14H21BClNO3 and a molecular weight of 297.59 g/mol. Its IUPAC name is [4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.

Molecular Properties

Compound Name[4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
PubChem CID174780510
Molecular FormulaC14H21BClNO3
Molecular Weight297.59 g/mol
Exact Mass297.13
IUPAC Name[4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCOc1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)cc1CN
InChIInChI=1S/C14H21BClNO3/c1-13(2)14(3,4)20-15(19-13)10-6-9(8-17)12(18-5)7-11(10)16/h6-7H,8,17H2,1-5H3
InChIKeyPWKYUNWXMOZPJB-UHFFFAOYSA-N
XLogP2.11
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.59
LogP ≤ 52.11
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

2-(5-chloro-2,4-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134715905
(5-chloro-4-iodo-2-methoxyphenyl)methanamine
CID 86775733
[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 56776827
2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 69189528
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 53217104
(2-chloro-4-methoxy-5-methylphenyl)methanamine
CID 57458151
(2-chloro-5-iodo-4-methoxyphenyl)methanamine
CID 171021193
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol
CID 169189132
2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134159250
4-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 138958564
5-methoxy-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 86703229

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The IUPAC name of [4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (CID 174780510) is [4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.
What is the SMILES notation for [4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The canonical SMILES for [4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is COc1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)cc1CN.
What is the InChIKey of [4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The InChIKey is PWKYUNWXMOZPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BClNO3/c1-13(2)14(3,4)20-15(19-13)10-6-9(8-17)12(18-5)7-11(10)16/h6-7H,8,17H2,1-5H3.
What are the key properties of [4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
[4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine has a molecular weight of 297.59 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is sourced from PubChem (CID 174780510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).