(S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine

C12H19BrNO3P — CID 171191706

IUPAC(S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1ccc(C)cc1Br
InChIInChI=1S/C12H19BrNO3P/c1-4-16-18(15,17-5-2)12(14)10-7-6-9(3)8-11(10)13/h6-8,12H,4-5,14H2,1-3H3/t12-/m0/s1
InChIKeyZFMRADKUXZCDNZ-LBPRGKRZSA-N
MW336.17 g/mol
LogP3.98
Rot. Bonds6

About (S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine

(S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine (PubChem CID 171191706) has the molecular formula C12H19BrNO3P and a molecular weight of 336.17 g/mol. Its IUPAC name is (S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine.

Molecular Properties

Compound Name(S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine
PubChem CID171191706
Molecular FormulaC12H19BrNO3P
Molecular Weight336.17 g/mol
Exact Mass335.03
IUPAC Name(S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1ccc(C)cc1Br
InChIInChI=1S/C12H19BrNO3P/c1-4-16-18(15,17-5-2)12(14)10-7-6-9(3)8-11(10)13/h6-8,12H,4-5,14H2,1-3H3/t12-/m0/s1
InChIKeyZFMRADKUXZCDNZ-LBPRGKRZSA-N
XLogP3.98
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine?
The IUPAC name of (S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine (CID 171191706) is (S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine.
What is the SMILES notation for (S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine?
The canonical SMILES for (S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine is CCOP(=O)(OCC)[C@H](N)c1ccc(C)cc1Br.
What is the InChIKey of (S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine?
The InChIKey is ZFMRADKUXZCDNZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19BrNO3P/c1-4-16-18(15,17-5-2)12(14)10-7-6-9(3)8-11(10)13/h6-8,12H,4-5,14H2,1-3H3/t12-/m0/s1.
What are the key properties of (S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine?
(S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine has a molecular weight of 336.17 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine is sourced from PubChem (CID 171191706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).