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

C17H26BNO2 — CID 139592744

IUPACN-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cccc(NC3CCCC3)c2)OC1(C)C
InChIInChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)13-8-7-11-15(12-13)19-14-9-5-6-10-14/h7-8,11-12,14,19H,5-6,9-10H2,1-4H3
InChIKeyTVIWVEPXTPATEC-UHFFFAOYSA-N
MW287.21 g/mol
LogP3.34
Rot. Bonds3

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

N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 139592744) has the molecular formula C17H26BNO2 and a molecular weight of 287.21 g/mol. Its IUPAC name is N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID139592744
Molecular FormulaC17H26BNO2
Molecular Weight287.21 g/mol
Exact Mass287.21
IUPAC NameN-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cccc(NC3CCCC3)c2)OC1(C)C
InChIInChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)13-8-7-11-15(12-13)19-14-9-5-6-10-14/h7-8,11-12,14,19H,5-6,9-10H2,1-4H3
InChIKeyTVIWVEPXTPATEC-UHFFFAOYSA-N
XLogP3.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 53.34
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

1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 154814934
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108
(1R)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]tricyclo[4.3.1.13,8]undecan-1-ol
CID 174097652
1-N,3-N-dicyclohexylbenzene-1,3-diamine
CID 19708208
6-chloro-N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 87180480
N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine
CID 68658124
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide
CID 164652384
N-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 163521500
3-tert-butyl-N-cyclopentylaniline
CID 176880114
4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane
CID 130161711
N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine
CID 56737728
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
CID 66701783

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 139592744) is N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2cccc(NC3CCCC3)c2)OC1(C)C.
What is the InChIKey of N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is TVIWVEPXTPATEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)13-8-7-11-15(12-13)19-14-9-5-6-10-14/h7-8,11-12,14,19H,5-6,9-10H2,1-4H3.
What are the key properties of N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 287.21 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 139592744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).