2-chloro-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline

C22H31ClNO6P — CID 21210732

IUPAC2-chloro-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline
SMILESCOc1cc(C(Nc2ccccc2Cl)P(=O)(OC(C)C)OC(C)C)cc(OC)c1OC
InChIInChI=1S/C22H31ClNO6P/c1-14(2)29-31(25,30-15(3)4)22(24-18-11-9-8-10-17(18)23)16-12-19(26-5)21(28-7)20(13-16)27-6/h8-15,22,24H,1-7H3
InChIKeyZRTPAWPNVHDMSQ-UHFFFAOYSA-N
MW471.92 g/mol
LogP6.52
Rot. Bonds11

About 2-chloro-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline

2-chloro-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline (PubChem CID 21210732) has the molecular formula C22H31ClNO6P and a molecular weight of 471.92 g/mol. Its IUPAC name is 2-chloro-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline
PubChem CID21210732
Molecular FormulaC22H31ClNO6P
Molecular Weight471.92 g/mol
Exact Mass471.16
IUPAC Name2-chloro-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline
SMILESCOc1cc(C(Nc2ccccc2Cl)P(=O)(OC(C)C)OC(C)C)cc(OC)c1OC
InChIInChI=1S/C22H31ClNO6P/c1-14(2)29-31(25,30-15(3)4)22(24-18-11-9-8-10-17(18)23)16-12-19(26-5)21(28-7)20(13-16)27-6/h8-15,22,24H,1-7H3
InChIKeyZRTPAWPNVHDMSQ-UHFFFAOYSA-N
XLogP6.52
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.92
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline
CID 21210744
N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline
CID 4672682
2-chloro-N-[1-(2-methoxyphenyl)ethyl]aniline
CID 43194707
N-[(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl]naphthalen-2-amine
CID 2054260
2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43194744
N-(2-chlorophenyl)-N'-(3,4,5-trimethoxyphenyl)propanediamide
CID 108954919
N-(2,3-dichlorophenyl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 47005825
2-chloro-N-[1-(2,4-dimethoxyphenyl)ethyl]aniline
CID 43194738
2-chloro-N-[1-(2-methoxy-5-methylphenyl)ethyl]aniline
CID 43106627
N-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine
CID 10114973
N-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline
CID 21210724
2,2-bis[di(propan-2-yloxy)phosphoryl]-N-(2-methoxyphenyl)ethanethioamide
CID 54403537

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline?
The IUPAC name of 2-chloro-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline (CID 21210732) is 2-chloro-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-chloro-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline?
The canonical SMILES for 2-chloro-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline is COc1cc(C(Nc2ccccc2Cl)P(=O)(OC(C)C)OC(C)C)cc(OC)c1OC.
What is the InChIKey of 2-chloro-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline?
The InChIKey is ZRTPAWPNVHDMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClNO6P/c1-14(2)29-31(25,30-15(3)4)22(24-18-11-9-8-10-17(18)23)16-12-19(26-5)21(28-7)20(13-16)27-6/h8-15,22,24H,1-7H3.
What are the key properties of 2-chloro-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline?
2-chloro-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline has a molecular weight of 471.92 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 21210732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).