boric acid;N-(4,4-diethyl-3-methylhexan-2-yl)aniline

C17H32BNO3 — CID 175216022

IUPACboric acid;N-(4,4-diethyl-3-methylhexan-2-yl)aniline
SMILESCCC(CC)(CC)C(C)C(C)Nc1ccccc1.OB(O)O
InChIInChI=1S/C17H29N.BH3O3/c1-6-17(7-2,8-3)14(4)15(5)18-16-12-10-9-11-13-16;2-1(3)4/h9-15,18H,6-8H2,1-5H3;2-4H
InChIKeyHQLDEDQUTQFVNM-UHFFFAOYSA-N
MW309.26 g/mol
LogP3.29
Rot. Bonds7

About boric acid;N-(4,4-diethyl-3-methylhexan-2-yl)aniline

boric acid;N-(4,4-diethyl-3-methylhexan-2-yl)aniline (PubChem CID 175216022) has the molecular formula C17H32BNO3 and a molecular weight of 309.26 g/mol. Its IUPAC name is boric acid;N-(4,4-diethyl-3-methylhexan-2-yl)aniline.

Molecular Properties

Compound Nameboric acid;N-(4,4-diethyl-3-methylhexan-2-yl)aniline
PubChem CID175216022
Molecular FormulaC17H32BNO3
Molecular Weight309.26 g/mol
Exact Mass309.25
IUPAC Nameboric acid;N-(4,4-diethyl-3-methylhexan-2-yl)aniline
SMILESCCC(CC)(CC)C(C)C(C)Nc1ccccc1.OB(O)O
InChIInChI=1S/C17H29N.BH3O3/c1-6-17(7-2,8-3)14(4)15(5)18-16-12-10-9-11-13-16;2-1(3)4/h9-15,18H,6-8H2,1-5H3;2-4H
InChIKeyHQLDEDQUTQFVNM-UHFFFAOYSA-N
XLogP3.29
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 53.29
H-Bond Donors ≤ 54
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 boric acid;N-(4,4-diethyl-3-methylhexan-2-yl)aniline?
The IUPAC name of boric acid;N-(4,4-diethyl-3-methylhexan-2-yl)aniline (CID 175216022) is boric acid;N-(4,4-diethyl-3-methylhexan-2-yl)aniline.
What is the SMILES notation for boric acid;N-(4,4-diethyl-3-methylhexan-2-yl)aniline?
The canonical SMILES for boric acid;N-(4,4-diethyl-3-methylhexan-2-yl)aniline is CCC(CC)(CC)C(C)C(C)Nc1ccccc1.OB(O)O.
What is the InChIKey of boric acid;N-(4,4-diethyl-3-methylhexan-2-yl)aniline?
The InChIKey is HQLDEDQUTQFVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N.BH3O3/c1-6-17(7-2,8-3)14(4)15(5)18-16-12-10-9-11-13-16;2-1(3)4/h9-15,18H,6-8H2,1-5H3;2-4H.
What are the key properties of boric acid;N-(4,4-diethyl-3-methylhexan-2-yl)aniline?
boric acid;N-(4,4-diethyl-3-methylhexan-2-yl)aniline has a molecular weight of 309.26 g/mol, XLogP of 3.29, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;N-(4,4-diethyl-3-methylhexan-2-yl)aniline is sourced from PubChem (CID 175216022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).