N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline

C18H23BrNO3P — CID 25227809

IUPACN-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline
SMILESCCOP(=O)(OCC)C(Nc1cccc(C)c1)c1cccc(Br)c1
InChIInChI=1S/C18H23BrNO3P/c1-4-22-24(21,23-5-2)18(15-9-7-10-16(19)13-15)20-17-11-6-8-14(3)12-17/h6-13,18,20H,4-5H2,1-3H3
InChIKeyRYJSAOOBSQXRFP-UHFFFAOYSA-N
MW412.26 g/mol
LogP6.13
Rot. Bonds8

About N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline

N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline (PubChem CID 25227809) has the molecular formula C18H23BrNO3P and a molecular weight of 412.26 g/mol. Its IUPAC name is N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline.

Molecular Properties

Compound NameN-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline
PubChem CID25227809
Molecular FormulaC18H23BrNO3P
Molecular Weight412.26 g/mol
Exact Mass411.06
IUPAC NameN-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline
SMILESCCOP(=O)(OCC)C(Nc1cccc(C)c1)c1cccc(Br)c1
InChIInChI=1S/C18H23BrNO3P/c1-4-22-24(21,23-5-2)18(15-9-7-10-16(19)13-15)20-17-11-6-8-14(3)12-17/h6-13,18,20H,4-5H2,1-3H3
InChIKeyRYJSAOOBSQXRFP-UHFFFAOYSA-N
XLogP6.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.26
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-(3-bromophenyl)-diethoxyphosphorylmethanol
CID 129391567
1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene
CID 100953017
methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate
CID 99866381
2-(3-bromophenyl)-2-(3-methylanilino)ethanol
CID 61048787
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
3-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-phenylbenzenesulfonamide
CID 176509176
N-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline
CID 16744084
3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline
CID 21210791
(1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol
CID 23420875
N-[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]-4-propan-2-ylaniline
CID 71607939
N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-2-methylaniline
CID 102378436
4-[[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]amino]phenol
CID 71530842

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline?
The IUPAC name of N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline (CID 25227809) is N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline.
What is the SMILES notation for N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline?
The canonical SMILES for N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline is CCOP(=O)(OCC)C(Nc1cccc(C)c1)c1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline?
The InChIKey is RYJSAOOBSQXRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrNO3P/c1-4-22-24(21,23-5-2)18(15-9-7-10-16(19)13-15)20-17-11-6-8-14(3)12-17/h6-13,18,20H,4-5H2,1-3H3.
What are the key properties of N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline?
N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline has a molecular weight of 412.26 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline is sourced from PubChem (CID 25227809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).