2-[amino(methyl)amino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C13H22BN3O2 — CID 171095990

IUPAC2-[amino(methyl)amino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCN(N)c1c(N)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H22BN3O2/c1-12(2)13(3,4)19-14(18-12)9-7-6-8-10(15)11(9)17(5)16/h6-8H,15-16H2,1-5H3
InChIKeyNJBODASHZCTHEA-UHFFFAOYSA-N
MW263.15 g/mol
LogP0.88
Rot. Bonds2

About 2-[amino(methyl)amino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

2-[amino(methyl)amino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 171095990) has the molecular formula C13H22BN3O2 and a molecular weight of 263.15 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2-[amino(methyl)amino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID171095990
Molecular FormulaC13H22BN3O2
Molecular Weight263.15 g/mol
Exact Mass263.18
IUPAC Name2-[amino(methyl)amino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCN(N)c1c(N)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H22BN3O2/c1-12(2)13(3,4)19-14(18-12)9-7-6-8-10(15)11(9)17(5)16/h6-8H,15-16H2,1-5H3
InChIKeyNJBODASHZCTHEA-UHFFFAOYSA-N
XLogP0.88
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-2-methoxyphenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-ol
CID 174199606
4,4,5,5-tetramethyl-2-[2-methyl-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140933550
2-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 75487393
2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154604931
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 53217104
1-[2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl-dimethylsilane
CID 135057487
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
CID 131742642
5-isocyano-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 168770762
(1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 99774998
2-(3-bromo-2-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147153649
4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 75486403
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544

Frequently Asked Questions

What is the IUPAC name of 2-[amino(methyl)amino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2-[amino(methyl)amino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 171095990) is 2-[amino(methyl)amino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2-[amino(methyl)amino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2-[amino(methyl)amino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CN(N)c1c(N)cccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[amino(methyl)amino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is NJBODASHZCTHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BN3O2/c1-12(2)13(3,4)19-14(18-12)9-7-6-8-10(15)11(9)17(5)16/h6-8H,15-16H2,1-5H3.
What are the key properties of 2-[amino(methyl)amino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
2-[amino(methyl)amino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 263.15 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(methyl)amino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 171095990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).