3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline

C16H19BrNO2P — CID 11861683

IUPAC3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline
SMILESCC(C)c1ccc(O[P@@](C)(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C16H19BrNO2P/c1-12(2)13-7-9-16(10-8-13)20-21(3,19)18-15-6-4-5-14(17)11-15/h4-12H,1-3H3,(H,18,19)/t21-/m1/s1
InChIKeyVHVDRUWWRQINRI-OAQYLSRUSA-N
MW368.21 g/mol
LogP5.89
Rot. Bonds5

About 3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline

3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline (PubChem CID 11861683) has the molecular formula C16H19BrNO2P and a molecular weight of 368.21 g/mol. Its IUPAC name is 3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline.

Molecular Properties

Compound Name3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline
PubChem CID11861683
Molecular FormulaC16H19BrNO2P
Molecular Weight368.21 g/mol
Exact Mass367.03
IUPAC Name3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline
SMILESCC(C)c1ccc(O[P@@](C)(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C16H19BrNO2P/c1-12(2)13-7-9-16(10-8-13)20-21(3,19)18-15-6-4-5-14(17)11-15/h4-12H,1-3H3,(H,18,19)/t21-/m1/s1
InChIKeyVHVDRUWWRQINRI-OAQYLSRUSA-N
XLogP5.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.21
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline
CID 11861782
2-(3-bromoanilino)-2-(4-propan-2-ylphenyl)acetamide
CID 61006544
3-bromo-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 54790816
N-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline
CID 11860033
3-bromo-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100329
(2R)-2-(3-bromophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 1177364
2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(3-bromophenyl)acetamide
CID 78933587
2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 52736699
N-[(1S)-1-(3-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 81381061
N-[(1R)-1-(3-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 81382148
tris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane
CID 141386730
3-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 17328579

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline?
The IUPAC name of 3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline (CID 11861683) is 3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline.
What is the SMILES notation for 3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline?
The canonical SMILES for 3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline is CC(C)c1ccc(O[P@@](C)(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline?
The InChIKey is VHVDRUWWRQINRI-OAQYLSRUSA-N. The full InChI is InChI=1S/C16H19BrNO2P/c1-12(2)13-7-9-16(10-8-13)20-21(3,19)18-15-6-4-5-14(17)11-15/h4-12H,1-3H3,(H,18,19)/t21-/m1/s1.
What are the key properties of 3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline?
3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline has a molecular weight of 368.21 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline is sourced from PubChem (CID 11861683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).