(S)-(4-bromo-2,5-dimethoxyphenyl)-diethoxyphosphorylmethanamine

C13H21BrNO5P — CID 171191976

IUPAC(S)-(4-bromo-2,5-dimethoxyphenyl)-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C13H21BrNO5P/c1-5-19-21(16,20-6-2)13(15)9-7-12(18-4)10(14)8-11(9)17-3/h7-8,13H,5-6,15H2,1-4H3/t13-/m0/s1
InChIKeyXZOKISZXHXXAJT-ZDUSSCGKSA-N
MW382.19 g/mol
LogP3.69
Rot. Bonds8

About (S)-(4-bromo-2,5-dimethoxyphenyl)-diethoxyphosphorylmethanamine

(S)-(4-bromo-2,5-dimethoxyphenyl)-diethoxyphosphorylmethanamine (PubChem CID 171191976) has the molecular formula C13H21BrNO5P and a molecular weight of 382.19 g/mol. Its IUPAC name is (S)-(4-bromo-2,5-dimethoxyphenyl)-diethoxyphosphorylmethanamine.

Molecular Properties

Compound Name(S)-(4-bromo-2,5-dimethoxyphenyl)-diethoxyphosphorylmethanamine
PubChem CID171191976
Molecular FormulaC13H21BrNO5P
Molecular Weight382.19 g/mol
Exact Mass381.03
IUPAC Name(S)-(4-bromo-2,5-dimethoxyphenyl)-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C13H21BrNO5P/c1-5-19-21(16,20-6-2)13(15)9-7-12(18-4)10(14)8-11(9)17-3/h7-8,13H,5-6,15H2,1-4H3/t13-/m0/s1
InChIKeyXZOKISZXHXXAJT-ZDUSSCGKSA-N
XLogP3.69
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine
CID 171191962
4-[(R)-amino(diethoxyphosphoryl)methyl]-3-methoxyphenol
CID 171192094
(R)-diethoxyphosphoryl-(2-methoxy-5-propan-2-ylphenyl)methanamine
CID 171192428
(S)-diethoxyphosphoryl-(2-methoxyphenyl)methanamine
CID 92836108
(R)-diethoxyphosphoryl-[2-methoxy-4-(trifluoromethyl)phenyl]methanamine
CID 171192431
(S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine
CID 171191970
ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride
CID 171214738
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171214686
1-bromo-4-(1-bromo-2-ethylbutyl)-2,5-dimethoxybenzene
CID 105057365
(R)-(5-bromo-2-chlorophenyl)-diethoxyphosphorylmethanamine
CID 171192167
2-[(R)-amino(diethoxyphosphoryl)methyl]-4-methoxyphenol
CID 171192137
4-[amino(diethoxyphosphoryl)methyl]-2-methoxyphenol
CID 102231282

Frequently Asked Questions

What is the IUPAC name of (S)-(4-bromo-2,5-dimethoxyphenyl)-diethoxyphosphorylmethanamine?
The IUPAC name of (S)-(4-bromo-2,5-dimethoxyphenyl)-diethoxyphosphorylmethanamine (CID 171191976) is (S)-(4-bromo-2,5-dimethoxyphenyl)-diethoxyphosphorylmethanamine.
What is the SMILES notation for (S)-(4-bromo-2,5-dimethoxyphenyl)-diethoxyphosphorylmethanamine?
The canonical SMILES for (S)-(4-bromo-2,5-dimethoxyphenyl)-diethoxyphosphorylmethanamine is CCOP(=O)(OCC)[C@H](N)c1cc(OC)c(Br)cc1OC.
What is the InChIKey of (S)-(4-bromo-2,5-dimethoxyphenyl)-diethoxyphosphorylmethanamine?
The InChIKey is XZOKISZXHXXAJT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H21BrNO5P/c1-5-19-21(16,20-6-2)13(15)9-7-12(18-4)10(14)8-11(9)17-3/h7-8,13H,5-6,15H2,1-4H3/t13-/m0/s1.
What are the key properties of (S)-(4-bromo-2,5-dimethoxyphenyl)-diethoxyphosphorylmethanamine?
(S)-(4-bromo-2,5-dimethoxyphenyl)-diethoxyphosphorylmethanamine has a molecular weight of 382.19 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-bromo-2,5-dimethoxyphenyl)-diethoxyphosphorylmethanamine is sourced from PubChem (CID 171191976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).