(1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine

C12H19BrNO3P — CID 134967811

IUPAC(1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine
SMILESCCOP(=O)(C[C@H](N)c1cccc(Br)c1)OCC
InChIInChI=1S/C12H19BrNO3P/c1-3-16-18(15,17-4-2)9-12(14)10-6-5-7-11(13)8-10/h5-8,12H,3-4,9,14H2,1-2H3/t12-/m0/s1
InChIKeyWNTVFBXEUOJPFA-LBPRGKRZSA-N
MW336.17 g/mol
LogP3.71
Rot. Bonds7

About (1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine

(1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine (PubChem CID 134967811) has the molecular formula C12H19BrNO3P and a molecular weight of 336.17 g/mol. Its IUPAC name is (1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine.

Molecular Properties

Compound Name(1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine
PubChem CID134967811
Molecular FormulaC12H19BrNO3P
Molecular Weight336.17 g/mol
Exact Mass335.03
IUPAC Name(1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine
SMILESCCOP(=O)(C[C@H](N)c1cccc(Br)c1)OCC
InChIInChI=1S/C12H19BrNO3P/c1-3-16-18(15,17-4-2)9-12(14)10-6-5-7-11(13)8-10/h5-8,12H,3-4,9,14H2,1-2H3/t12-/m0/s1
InChIKeyWNTVFBXEUOJPFA-LBPRGKRZSA-N
XLogP3.71
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)-(3-bromophenyl)-diethoxyphosphorylmethanol
CID 129391567
2-diethoxyphosphoryl-1-(4-fluorophenyl)ethanamine
CID 12749368
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate
CID 99866381
[1-(3-bromophenyl)-2,2-difluoroethyl] diethyl phosphate
CID 131866091
1-(3-bromophenyl)hexan-1-amine
CID 62602572
1-bromo-3-(diethoxyphosphorylmethoxy)benzene
CID 156817200
2-diethoxyphosphoryl-1-(furan-2-yl)ethanamine
CID 72796397
1-(3-bromophenyl)heptan-1-amine
CID 62602381
1-(3-bromophenyl)tridecan-1-amine
CID 63412351
N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline
CID 25227809
ethyl (3S)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245971

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine?
The IUPAC name of (1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine (CID 134967811) is (1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine.
What is the SMILES notation for (1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine?
The canonical SMILES for (1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine is CCOP(=O)(C[C@H](N)c1cccc(Br)c1)OCC.
What is the InChIKey of (1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine?
The InChIKey is WNTVFBXEUOJPFA-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19BrNO3P/c1-3-16-18(15,17-4-2)9-12(14)10-6-5-7-11(13)8-10/h5-8,12H,3-4,9,14H2,1-2H3/t12-/m0/s1.
What are the key properties of (1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine?
(1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine has a molecular weight of 336.17 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine is sourced from PubChem (CID 134967811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).