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

C18H28BNO2 — CID 56737728

IUPACN-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine
SMILESCC1(C)OB(c2ccc(CNC3CCCC3)cc2)OC1(C)C
InChIInChI=1S/C18H28BNO2/c1-17(2)18(3,4)22-19(21-17)15-11-9-14(10-12-15)13-20-16-7-5-6-8-16/h9-12,16,20H,5-8,13H2,1-4H3
InChIKeyDZGHHMMOOILENW-UHFFFAOYSA-N
MW301.24 g/mol
LogP3.02
Rot. Bonds4

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

N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine (PubChem CID 56737728) has the molecular formula C18H28BNO2 and a molecular weight of 301.24 g/mol. Its IUPAC name is N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine.

Molecular Properties

Compound NameN-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine
PubChem CID56737728
Molecular FormulaC18H28BNO2
Molecular Weight301.24 g/mol
Exact Mass301.22
IUPAC NameN-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine
SMILESCC1(C)OB(c2ccc(CNC3CCCC3)cc2)OC1(C)C
InChIInChI=1S/C18H28BNO2/c1-17(2)18(3,4)22-19(21-17)15-11-9-14(10-12-15)13-20-16-7-5-6-8-16/h9-12,16,20H,5-8,13H2,1-4H3
InChIKeyDZGHHMMOOILENW-UHFFFAOYSA-N
XLogP3.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine
CID 53217306
(2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 99773652
N-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride
CID 157010483
4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane
CID 68862557
N-(oxan-4-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 69351117
4-[(cyclopentylamino)methyl]phenol
CID 3873791
2-[4-(chloromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739086
N-[(4-propylphenyl)methyl]cyclohexanamine
CID 94685509
N-[(4-tert-butylphenyl)methyl]cycloheptanamine
CID 28509997
N-[(4-bromophenyl)methyl]cyclopentanamine;hydrochloride
CID 17289669
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753
N-[(4-methoxyphenyl)methyl]cycloheptanamine
CID 784052

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine?
The IUPAC name of N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine (CID 56737728) is N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine.
What is the SMILES notation for N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine?
The canonical SMILES for N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine is CC1(C)OB(c2ccc(CNC3CCCC3)cc2)OC1(C)C.
What is the InChIKey of N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine?
The InChIKey is DZGHHMMOOILENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO2/c1-17(2)18(3,4)22-19(21-17)15-11-9-14(10-12-15)13-20-16-7-5-6-8-16/h9-12,16,20H,5-8,13H2,1-4H3.
What are the key properties of N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine?
N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine has a molecular weight of 301.24 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine is sourced from PubChem (CID 56737728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).