(1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine

C22H27BrNO2P — CID 27279104

IUPAC(1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine
SMILESCCO[P@@](=O)(C#CC(C)(C)C)[C@@H](NCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H27BrNO2P/c1-5-26-27(25,16-15-22(2,3)4)21(19-11-13-20(23)14-12-19)24-17-18-9-7-6-8-10-18/h6-14,21,24H,5,17H2,1-4H3/t21-,27+/m1/s1
InChIKeyPUUDWNUNBVTUBV-ZBLYBZFDSA-N
MW448.34 g/mol
LogP6.56
Rot. Bonds7

About (1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine

(1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine (PubChem CID 27279104) has the molecular formula C22H27BrNO2P and a molecular weight of 448.34 g/mol. Its IUPAC name is (1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine.

Molecular Properties

Compound Name(1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine
PubChem CID27279104
Molecular FormulaC22H27BrNO2P
Molecular Weight448.34 g/mol
Exact Mass447.10
IUPAC Name(1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine
SMILESCCO[P@@](=O)(C#CC(C)(C)C)[C@@H](NCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H27BrNO2P/c1-5-26-27(25,16-15-22(2,3)4)21(19-11-13-20(23)14-12-19)24-17-18-9-7-6-8-10-18/h6-14,21,24H,5,17H2,1-4H3/t21-,27+/m1/s1
InChIKeyPUUDWNUNBVTUBV-ZBLYBZFDSA-N
XLogP6.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.34
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline
CID 11862716
N-benzyl-1-diethoxyphosphorylpropan-1-amine
CID 71361859
N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-phenylmethanamine
CID 135004441
(1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine
CID 95091752
(1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine
CID 139054525
N-benzyl-1-dimethoxyphosphoryl-1-(4-fluorophenyl)methanamine
CID 563390
2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
CID 3831650
(1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
CID 11862945
(1R)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
CID 11862942
N-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine
CID 122374142
(3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile
CID 102399088
3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
CID 7079116

Frequently Asked Questions

What is the IUPAC name of (1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine?
The IUPAC name of (1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine (CID 27279104) is (1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine.
What is the SMILES notation for (1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine?
The canonical SMILES for (1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine is CCO[P@@](=O)(C#CC(C)(C)C)[C@@H](NCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine?
The InChIKey is PUUDWNUNBVTUBV-ZBLYBZFDSA-N. The full InChI is InChI=1S/C22H27BrNO2P/c1-5-26-27(25,16-15-22(2,3)4)21(19-11-13-20(23)14-12-19)24-17-18-9-7-6-8-10-18/h6-14,21,24H,5,17H2,1-4H3/t21-,27+/m1/s1.
What are the key properties of (1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine?
(1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine has a molecular weight of 448.34 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine is sourced from PubChem (CID 27279104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).