(1S)-N,N-dimethyl-1-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine

C21H28BNO2 — CID 146170285

IUPAC(1S)-N,N-dimethyl-1-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCN(C)[C@@H](c1ccccc1)c1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H28BNO2/c1-20(2)21(3,4)25-22(24-20)18-15-11-10-14-17(18)19(23(5)6)16-12-8-7-9-13-16/h7-15,19H,1-6H3/t19-/m0/s1
InChIKeyFNMJSBLZYRDBQQ-IBGZPJMESA-N
MW337.27 g/mol
LogP3.64
Rot. Bonds4

About (1S)-N,N-dimethyl-1-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine

(1S)-N,N-dimethyl-1-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (PubChem CID 146170285) has the molecular formula C21H28BNO2 and a molecular weight of 337.27 g/mol. Its IUPAC name is (1S)-N,N-dimethyl-1-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.

Molecular Properties

Compound Name(1S)-N,N-dimethyl-1-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
PubChem CID146170285
Molecular FormulaC21H28BNO2
Molecular Weight337.27 g/mol
Exact Mass337.22
IUPAC Name(1S)-N,N-dimethyl-1-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCN(C)[C@@H](c1ccccc1)c1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H28BNO2/c1-20(2)21(3,4)25-22(24-20)18-15-11-10-14-17(18)19(23(5)6)16-12-8-7-9-13-16/h7-15,19H,1-6H3/t19-/m0/s1
InChIKeyFNMJSBLZYRDBQQ-IBGZPJMESA-N
XLogP3.64
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Lefetamine
CID 443970
N,N-Dimethyl-alpha-phenylbenzeneethanamine
CID 22779
2-(N-Methylaminomethyl)phenylboronic acid, pinacol ester
CID 46739230
2-(N,N-Dimethylaminomethyl)phenylboronic acid, pinacol ester
CID 46739231
(1S)-N,N-dimethyl-1,2-diphenylethanamine
CID 6321252
4-((N,N-Dimethylamino)methyl)phenylboronic acid pinacol ester
CID 3460459
3-(N,N-Dimethylaminomethyl)phenylboronic acid, pinacol ester
CID 3803620
1-Methyl-4-{[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine
CID 11023499
1-{[4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperidine
CID 18525779
1-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)pyrrolidine
CID 18525872
Dimethyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine hydrochloride
CID 44118821
{4-[1-(1-Pyrrolidinyl)ethyl]phenyl}boronic acid
CID 45791102

Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dimethyl-1-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The IUPAC name of (1S)-N,N-dimethyl-1-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (CID 146170285) is (1S)-N,N-dimethyl-1-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.
What is the SMILES notation for (1S)-N,N-dimethyl-1-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The canonical SMILES for (1S)-N,N-dimethyl-1-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is CN(C)[C@@H](c1ccccc1)c1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (1S)-N,N-dimethyl-1-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The InChIKey is FNMJSBLZYRDBQQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28BNO2/c1-20(2)21(3,4)25-22(24-20)18-15-11-10-14-17(18)19(23(5)6)16-12-8-7-9-13-16/h7-15,19H,1-6H3/t19-/m0/s1.
What are the key properties of (1S)-N,N-dimethyl-1-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
(1S)-N,N-dimethyl-1-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine has a molecular weight of 337.27 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dimethyl-1-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is sourced from PubChem (CID 146170285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).