[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamic acid

C19H23BN2O5 — CID 172794040

IUPAC[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamic acid
SMILESCC1(C)OB(c2cc(N)ccc2Oc2cccc(NC(=O)O)c2)OC1(C)C
InChIInChI=1S/C19H23BN2O5/c1-18(2)19(3,4)27-20(26-18)15-10-12(21)8-9-16(15)25-14-7-5-6-13(11-14)22-17(23)24/h5-11,22H,21H2,1-4H3,(H,23,24)
InChIKeyPYNFVWQAYMASBM-UHFFFAOYSA-N
MW370.21 g/mol
LogP3.45
Rot. Bonds4

About [3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamic acid

[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamic acid (PubChem CID 172794040) has the molecular formula C19H23BN2O5 and a molecular weight of 370.21 g/mol. Its IUPAC name is [3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamic acid
PubChem CID172794040
Molecular FormulaC19H23BN2O5
Molecular Weight370.21 g/mol
Exact Mass370.17
IUPAC Name[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamic acid
SMILESCC1(C)OB(c2cc(N)ccc2Oc2cccc(NC(=O)O)c2)OC1(C)C
InChIInChI=1S/C19H23BN2O5/c1-18(2)19(3,4)27-20(26-18)15-10-12(21)8-9-16(15)25-14-7-5-6-13(11-14)22-17(23)24/h5-11,22H,21H2,1-4H3,(H,23,24)
InChIKeyPYNFVWQAYMASBM-UHFFFAOYSA-N
XLogP3.45
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate
CID 156717684
[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid
CID 123676254
3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline
CID 75487022
4,4,5,5-tetramethyl-2-(5-methylsulfonyl-2-phenoxyphenyl)-1,3,2-dioxaborolane
CID 147855157
4-amino-N-[3-(4-amino-2-chlorophenoxy)phenyl]benzamide
CID 124927835
tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate
CID 69161019
[3-(4-bromophenoxy)phenyl]carbamic acid
CID 138629295
[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-yl]carbamic acid
CID 22139418
4-(2-methylpropoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486350
5-amino-2-(3-methylphenoxy)benzoic acid
CID 54887826
benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
N-[3-(2-amino-4-chlorophenoxy)phenyl]acetamide
CID 26189302

Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamic acid?
The IUPAC name of [3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamic acid (CID 172794040) is [3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamic acid.
What is the SMILES notation for [3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamic acid?
The canonical SMILES for [3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamic acid is CC1(C)OB(c2cc(N)ccc2Oc2cccc(NC(=O)O)c2)OC1(C)C.
What is the InChIKey of [3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamic acid?
The InChIKey is PYNFVWQAYMASBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BN2O5/c1-18(2)19(3,4)27-20(26-18)15-10-12(21)8-9-16(15)25-14-7-5-6-13(11-14)22-17(23)24/h5-11,22H,21H2,1-4H3,(H,23,24).
What are the key properties of [3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamic acid?
[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamic acid has a molecular weight of 370.21 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamic acid is sourced from PubChem (CID 172794040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).