N-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C15H21BINO2 — CID 163521500

IUPACN-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(NC3CC3)c(I)c2)OC1(C)C
InChIInChI=1S/C15H21BINO2/c1-14(2)15(3,4)20-16(19-14)10-5-8-13(12(17)9-10)18-11-6-7-11/h5,8-9,11,18H,6-7H2,1-4H3
InChIKeyDLFKFRRGGJSRNW-UHFFFAOYSA-N
MW385.05 g/mol
LogP3.16
Rot. Bonds3

About N-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 163521500) has the molecular formula C15H21BINO2 and a molecular weight of 385.05 g/mol. Its IUPAC name is N-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID163521500
Molecular FormulaC15H21BINO2
Molecular Weight385.05 g/mol
Exact Mass385.07
IUPAC NameN-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(NC3CC3)c(I)c2)OC1(C)C
InChIInChI=1S/C15H21BINO2/c1-14(2)15(3,4)20-16(19-14)10-5-8-13(12(17)9-10)18-11-6-7-11/h5,8-9,11,18H,6-7H2,1-4H3
InChIKeyDLFKFRRGGJSRNW-UHFFFAOYSA-N
XLogP3.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.05
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-N-[3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylcyclopentyl]-2-iodoaniline
CID 151939417
methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 170775181
2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 148593131
2-(4-cyclohexyl-3-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 150932451
2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121004358
N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 139592744
2-(6-cyclopropyloxynaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131440071
methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142472824
N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine
CID 68658124
N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164513669
2-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
CID 75486703
N-cyclopropyl-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 134812096

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 163521500) is N-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(NC3CC3)c(I)c2)OC1(C)C.
What is the InChIKey of N-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is DLFKFRRGGJSRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BINO2/c1-14(2)15(3,4)20-16(19-14)10-5-8-13(12(17)9-10)18-11-6-7-11/h5,8-9,11,18H,6-7H2,1-4H3.
What are the key properties of N-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 385.05 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 163521500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).