N-[(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-chloroaniline

C19H24BrClNO3P — CID 4299844

IUPACN-[(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-chloroaniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C19H24BrClNO3P/c1-13(2)24-26(23,25-14(3)4)19(15-5-7-16(20)8-6-15)22-18-11-9-17(21)10-12-18/h5-14,19,22H,1-4H3
InChIKeyZZNOIZLXXAYOSI-UHFFFAOYSA-N
MW460.74 g/mol
LogP7.26
Rot. Bonds8

About N-[(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-chloroaniline

N-[(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-chloroaniline (PubChem CID 4299844) has the molecular formula C19H24BrClNO3P and a molecular weight of 460.74 g/mol. Its IUPAC name is N-[(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-chloroaniline.

Molecular Properties

Compound NameN-[(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-chloroaniline
PubChem CID4299844
Molecular FormulaC19H24BrClNO3P
Molecular Weight460.74 g/mol
Exact Mass459.04
IUPAC NameN-[(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-chloroaniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C19H24BrClNO3P/c1-13(2)24-26(23,25-14(3)4)19(15-5-7-16(20)8-6-15)22-18-11-9-17(21)10-12-18/h5-14,19,22H,1-4H3
InChIKeyZZNOIZLXXAYOSI-UHFFFAOYSA-N
XLogP7.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 57.26
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

N-[di(propan-2-yloxy)phosphoryl-(4-propan-2-ylphenyl)methyl]aniline
CID 18859987
4-[(4-chloroanilino)-dimethoxyphosphorylmethyl]phenol
CID 46939615
N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline
CID 21210765
4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline
CID 3450279
methyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate
CID 21210966
N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]naphthalen-2-amine
CID 2833850
N-[(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl]naphthalen-2-amine
CID 2054260
4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide
CID 139086862
N-(4-chlorophenyl)-2,2-bis[di(propan-2-yloxy)phosphoryl]acetamide
CID 23164906
2-(4-bromophenyl)-2-(4-chloroanilino)acetic acid
CID 54890320
N-[(1S)-1-(4-bromophenyl)ethyl]-1-(4-chlorophenyl)ethanamine
CID 81359219
N-[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]-4-propan-2-ylaniline
CID 71607939

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-chloroaniline?
The IUPAC name of N-[(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-chloroaniline (CID 4299844) is N-[(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-chloroaniline.
What is the SMILES notation for N-[(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-chloroaniline?
The canonical SMILES for N-[(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-chloroaniline is CC(C)OP(=O)(OC(C)C)C(Nc1ccc(Cl)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-chloroaniline?
The InChIKey is ZZNOIZLXXAYOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrClNO3P/c1-13(2)24-26(23,25-14(3)4)19(15-5-7-16(20)8-6-15)22-18-11-9-17(21)10-12-18/h5-14,19,22H,1-4H3.
What are the key properties of N-[(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-chloroaniline?
N-[(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-chloroaniline has a molecular weight of 460.74 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-chloroaniline is sourced from PubChem (CID 4299844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).