N-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine

C21H34BNO3 — CID 113249455

IUPACN-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine
SMILESCCCN(CCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1)CC1CC1
InChIInChI=1S/C21H34BNO3/c1-6-12-23(16-17-10-11-17)13-14-24-19-9-7-8-18(15-19)22-25-20(2,3)21(4,5)26-22/h7-9,15,17H,6,10-14,16H2,1-5H3
InChIKeyBLHCKWRFUUABEF-UHFFFAOYSA-N
MW359.32 g/mol
LogP3.49
Rot. Bonds9

About N-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine

N-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine (PubChem CID 113249455) has the molecular formula C21H34BNO3 and a molecular weight of 359.32 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine
PubChem CID113249455
Molecular FormulaC21H34BNO3
Molecular Weight359.32 g/mol
Exact Mass359.26
IUPAC NameN-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine
SMILESCCCN(CCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1)CC1CC1
InChIInChI=1S/C21H34BNO3/c1-6-12-23(16-17-10-11-17)13-14-24-19-9-7-8-18(15-19)22-25-20(2,3)21(4,5)26-22/h7-9,15,17H,6,10-14,16H2,1-5H3
InChIKeyBLHCKWRFUUABEF-UHFFFAOYSA-N
XLogP3.49
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720
4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane
CID 58151419
1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67176153
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid
CID 141435206
4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane
CID 130161711
N-[2-(4-bromophenoxy)ethyl]-N-(piperidin-4-ylmethyl)propan-1-amine
CID 79704955
3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile
CID 107398684
4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane
CID 2759578
1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole
CID 113249418
3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161013250
N-[2-[2-(aminomethyl)phenoxy]ethyl]-N-(cyclopropylmethyl)propan-1-amine
CID 43478990
3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine
CID 174055193

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine?
The IUPAC name of N-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine (CID 113249455) is N-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine?
The canonical SMILES for N-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine is CCCN(CCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1)CC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine?
The InChIKey is BLHCKWRFUUABEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BNO3/c1-6-12-23(16-17-10-11-17)13-14-24-19-9-7-8-18(15-19)22-25-20(2,3)21(4,5)26-22/h7-9,15,17H,6,10-14,16H2,1-5H3.
What are the key properties of N-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine?
N-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine has a molecular weight of 359.32 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine is sourced from PubChem (CID 113249455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).