N-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride

C21H35BClNO2 — CID 157010483

IUPACN-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride
SMILESCC1(C)OB(c2ccc(CCNCC3CCCCC3)cc2)OC1(C)C.Cl
InChIInChI=1S/C21H34BNO2.ClH/c1-20(2)21(3,4)25-22(24-20)19-12-10-17(11-13-19)14-15-23-16-18-8-6-5-7-9-18;/h10-13,18,23H,5-9,14-16H2,1-4H3;1H
InChIKeyJTHGGWPEHAVDCJ-UHFFFAOYSA-N
MW379.78 g/mol
LogP4.12
Rot. Bonds6

About N-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride

N-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride (PubChem CID 157010483) has the molecular formula C21H35BClNO2 and a molecular weight of 379.78 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride
PubChem CID157010483
Molecular FormulaC21H35BClNO2
Molecular Weight379.78 g/mol
Exact Mass379.24
IUPAC NameN-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride
SMILESCC1(C)OB(c2ccc(CCNCC3CCCCC3)cc2)OC1(C)C.Cl
InChIInChI=1S/C21H34BNO2.ClH/c1-20(2)21(3,4)25-22(24-20)19-12-10-17(11-13-19)14-15-23-16-18-8-6-5-7-9-18;/h10-13,18,23H,5-9,14-16H2,1-4H3;1H
InChIKeyJTHGGWPEHAVDCJ-UHFFFAOYSA-N
XLogP4.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.78
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine
CID 56737728
N-(cyclopentylmethyl)-2-(4-fluorophenyl)ethanamine
CID 61342806
cyclopentyl (2S)-4-methyl-2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]pentanoate
CID 59273143
2-[4-(2-chloroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176899707
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 66961511
N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 167713479
2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine
CID 166487479
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate
CID 162266932
CID 178071001
CID 178071001
N-(oxan-4-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 69351117
tert-butyl 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-2-carboxylate
CID 123880835

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride?
The IUPAC name of N-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride (CID 157010483) is N-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride?
The canonical SMILES for N-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride is CC1(C)OB(c2ccc(CCNCC3CCCCC3)cc2)OC1(C)C.Cl.
What is the InChIKey of N-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride?
The InChIKey is JTHGGWPEHAVDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BNO2.ClH/c1-20(2)21(3,4)25-22(24-20)19-12-10-17(11-13-19)14-15-23-16-18-8-6-5-7-9-18;/h10-13,18,23H,5-9,14-16H2,1-4H3;1H.
What are the key properties of N-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride?
N-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride has a molecular weight of 379.78 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 157010483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).