2-methyl-3-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butane-2,3-diamine

C18H31BN2O2 — CID 66649282

IUPAC2-methyl-3-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butane-2,3-diamine
SMILESCC(NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(C)(C)N
InChIInChI=1S/C18H31BN2O2/c1-13(16(2,3)20)21-12-14-8-10-15(11-9-14)19-22-17(4,5)18(6,7)23-19/h8-11,13,21H,12,20H2,1-7H3
InChIKeyNAARFUHOEBKFSV-UHFFFAOYSA-N
MW318.27 g/mol
LogP2.20
Rot. Bonds5

About 2-methyl-3-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butane-2,3-diamine

2-methyl-3-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butane-2,3-diamine (PubChem CID 66649282) has the molecular formula C18H31BN2O2 and a molecular weight of 318.27 g/mol. Its IUPAC name is 2-methyl-3-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butane-2,3-diamine.

Molecular Properties

Compound Name2-methyl-3-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butane-2,3-diamine
PubChem CID66649282
Molecular FormulaC18H31BN2O2
Molecular Weight318.27 g/mol
Exact Mass318.25
IUPAC Name2-methyl-3-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butane-2,3-diamine
SMILESCC(NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(C)(C)N
InChIInChI=1S/C18H31BN2O2/c1-13(16(2,3)20)21-12-14-8-10-15(11-9-14)19-22-17(4,5)18(6,7)23-19/h8-11,13,21H,12,20H2,1-7H3
InChIKeyNAARFUHOEBKFSV-UHFFFAOYSA-N
XLogP2.20
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butane-2,3-diamine?
The IUPAC name of 2-methyl-3-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butane-2,3-diamine (CID 66649282) is 2-methyl-3-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butane-2,3-diamine.
What is the SMILES notation for 2-methyl-3-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butane-2,3-diamine?
The canonical SMILES for 2-methyl-3-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butane-2,3-diamine is CC(NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(C)(C)N.
What is the InChIKey of 2-methyl-3-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butane-2,3-diamine?
The InChIKey is NAARFUHOEBKFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BN2O2/c1-13(16(2,3)20)21-12-14-8-10-15(11-9-14)19-22-17(4,5)18(6,7)23-19/h8-11,13,21H,12,20H2,1-7H3.
What are the key properties of 2-methyl-3-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butane-2,3-diamine?
2-methyl-3-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butane-2,3-diamine has a molecular weight of 318.27 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butane-2,3-diamine is sourced from PubChem (CID 66649282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).