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

C20H35BN2O2 — CID 123170959

IUPACN-methyl-N'-pentyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-diamine
SMILESCCCCCNCC(NC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H35BN2O2/c1-7-8-9-14-23-15-18(22-6)16-10-12-17(13-11-16)21-24-19(2,3)20(4,5)25-21/h10-13,18,22-23H,7-9,14-15H2,1-6H3
InChIKeyPSPBIVJMSBJUFN-UHFFFAOYSA-N
MW346.32 g/mol
LogP3.03
Rot. Bonds9

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

N-methyl-N'-pentyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-diamine (PubChem CID 123170959) has the molecular formula C20H35BN2O2 and a molecular weight of 346.32 g/mol. Its IUPAC name is N-methyl-N'-pentyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N'-pentyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-diamine
PubChem CID123170959
Molecular FormulaC20H35BN2O2
Molecular Weight346.32 g/mol
Exact Mass346.28
IUPAC NameN-methyl-N'-pentyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-diamine
SMILESCCCCCNCC(NC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H35BN2O2/c1-7-8-9-14-23-15-18(22-6)16-10-12-17(13-11-16)21-24-19(2,3)20(4,5)25-21/h10-13,18,22-23H,7-9,14-15H2,1-6H3
InChIKeyPSPBIVJMSBJUFN-UHFFFAOYSA-N
XLogP3.03
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(N-Methylaminomethyl)phenylboronic acid, pinacol ester
CID 46739230
1-[[2-(13,15-Dioxa-14-boradispiro[5.0.57.36]pentadecan-14-yl)phenyl]methyl]-1,4,7,10-tetrazacyclododecane
CID 101542754
1-[[3-(13,15-Dioxa-14-boradispiro[5.0.57.36]pentadecan-14-yl)phenyl]methyl]-1,4,7,10-tetrazacyclododecane
CID 168298217
1-[[4-(13,15-Dioxa-14-boradispiro[5.0.57.36]pentadecan-14-yl)phenyl]methyl]-1,4,7-triazonane
CID 168298248
1-[[3-(13,15-Dioxa-14-boradispiro[5.0.57.36]pentadecan-14-yl)phenyl]methyl]-1,4,7-triazonane
CID 168298348
1-[[4-(13,15-Dioxa-14-boradispiro[5.0.57.36]pentadecan-14-yl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane
CID 168298610
1-[[4-(13,15-Dioxa-14-boradispiro[5.0.57.36]pentadecan-14-yl)phenyl]methyl]-1,4,7-triazonane
CID 168298909
1-[[4-(13,15-Dioxa-14-boradispiro[5.0.57.36]pentadecan-14-yl)phenyl]methyl]-1,4,7,10,13-pentazacyclopentadecane
CID 168299519
1-[[3-(13,15-Dioxa-14-boradispiro[5.0.57.36]pentadecan-14-yl)phenyl]methyl]-1,4,7,10-tetrazacyclododecane
CID 168299756
1-Methyl-4-{[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine
CID 11023499
4-((4-Methylpiperazin-1-yl)methyl)phenylboronic acid pinacol ester
CID 46739039
1-Methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]piperazine
CID 46739725

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-pentyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-diamine?
The IUPAC name of N-methyl-N'-pentyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-diamine (CID 123170959) is N-methyl-N'-pentyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-methyl-N'-pentyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-methyl-N'-pentyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-diamine is CCCCCNCC(NC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N-methyl-N'-pentyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-diamine?
The InChIKey is PSPBIVJMSBJUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35BN2O2/c1-7-8-9-14-23-15-18(22-6)16-10-12-17(13-11-16)21-24-19(2,3)20(4,5)25-21/h10-13,18,22-23H,7-9,14-15H2,1-6H3.
What are the key properties of N-methyl-N'-pentyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-diamine?
N-methyl-N'-pentyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-diamine has a molecular weight of 346.32 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-pentyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 123170959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).