(2S)-N-benzyl-1-(4-dimethylboranyl-3-fluorophenoxy)-N-methyl-3-phenylpropan-2-amine

C25H29BFNO — CID 58429928

IUPAC(2S)-N-benzyl-1-(4-dimethylboranyl-3-fluorophenoxy)-N-methyl-3-phenylpropan-2-amine
SMILESCB(C)c1ccc(OC[C@H](Cc2ccccc2)N(C)Cc2ccccc2)cc1F
InChIInChI=1S/C25H29BFNO/c1-26(2)24-15-14-23(17-25(24)27)29-19-22(16-20-10-6-4-7-11-20)28(3)18-21-12-8-5-9-13-21/h4-15,17,22H,16,18-19H2,1-3H3/t22-/m0/s1
InChIKeyCYRDTQKMLKBGLB-QFIPXVFZSA-N
MW389.32 g/mol
LogP4.91
Rot. Bonds9

About (2S)-N-benzyl-1-(4-dimethylboranyl-3-fluorophenoxy)-N-methyl-3-phenylpropan-2-amine

(2S)-N-benzyl-1-(4-dimethylboranyl-3-fluorophenoxy)-N-methyl-3-phenylpropan-2-amine (PubChem CID 58429928) has the molecular formula C25H29BFNO and a molecular weight of 389.32 g/mol. Its IUPAC name is (2S)-N-benzyl-1-(4-dimethylboranyl-3-fluorophenoxy)-N-methyl-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-N-benzyl-1-(4-dimethylboranyl-3-fluorophenoxy)-N-methyl-3-phenylpropan-2-amine
PubChem CID58429928
Molecular FormulaC25H29BFNO
Molecular Weight389.32 g/mol
Exact Mass389.23
IUPAC Name(2S)-N-benzyl-1-(4-dimethylboranyl-3-fluorophenoxy)-N-methyl-3-phenylpropan-2-amine
SMILESCB(C)c1ccc(OC[C@H](Cc2ccccc2)N(C)Cc2ccccc2)cc1F
InChIInChI=1S/C25H29BFNO/c1-26(2)24-15-14-23(17-25(24)27)29-19-22(16-20-10-6-4-7-11-20)28(3)18-21-12-8-5-9-13-21/h4-15,17,22H,16,18-19H2,1-3H3/t22-/m0/s1
InChIKeyCYRDTQKMLKBGLB-QFIPXVFZSA-N
XLogP4.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone
CID 58429918
2-N-[(4-methoxyphenyl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine
CID 61420508
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile
CID 109415963
[4-[2-(3,4-dichlorophenyl)ethoxy]-2-fluorophenyl]-dimethylborane
CID 58430006
[2-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]-dimethylborane
CID 58430075
1-(4-chlorophenoxy)-N-methyl-3-phenylpropan-2-amine
CID 105084979
N-benzyl-N-methyl-1-phenylpropan-2-amine
CID 2341
2-[benzyl(methyl)amino]-3,3-difluoropropan-1-ol
CID 146267203
(1S)-1-(2-fluoro-4-phenylmethoxyphenyl)ethanamine
CID 107718661
(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine
CID 66635911
N,N-dimethyl-1,3-diphenoxypropan-2-amine
CID 141461197
CID 89189472
CID 89189472

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-(4-dimethylboranyl-3-fluorophenoxy)-N-methyl-3-phenylpropan-2-amine?
The IUPAC name of (2S)-N-benzyl-1-(4-dimethylboranyl-3-fluorophenoxy)-N-methyl-3-phenylpropan-2-amine (CID 58429928) is (2S)-N-benzyl-1-(4-dimethylboranyl-3-fluorophenoxy)-N-methyl-3-phenylpropan-2-amine.
What is the SMILES notation for (2S)-N-benzyl-1-(4-dimethylboranyl-3-fluorophenoxy)-N-methyl-3-phenylpropan-2-amine?
The canonical SMILES for (2S)-N-benzyl-1-(4-dimethylboranyl-3-fluorophenoxy)-N-methyl-3-phenylpropan-2-amine is CB(C)c1ccc(OC[C@H](Cc2ccccc2)N(C)Cc2ccccc2)cc1F.
What is the InChIKey of (2S)-N-benzyl-1-(4-dimethylboranyl-3-fluorophenoxy)-N-methyl-3-phenylpropan-2-amine?
The InChIKey is CYRDTQKMLKBGLB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29BFNO/c1-26(2)24-15-14-23(17-25(24)27)29-19-22(16-20-10-6-4-7-11-20)28(3)18-21-12-8-5-9-13-21/h4-15,17,22H,16,18-19H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-(4-dimethylboranyl-3-fluorophenoxy)-N-methyl-3-phenylpropan-2-amine?
(2S)-N-benzyl-1-(4-dimethylboranyl-3-fluorophenoxy)-N-methyl-3-phenylpropan-2-amine has a molecular weight of 389.32 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-(4-dimethylboranyl-3-fluorophenoxy)-N-methyl-3-phenylpropan-2-amine is sourced from PubChem (CID 58429928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).