N-[1-di(propan-2-yloxy)phosphorylcyclohexyl]-4-methylaniline

C19H32NO3P — CID 46500543

IUPACN-[1-di(propan-2-yloxy)phosphorylcyclohexyl]-4-methylaniline
SMILESCc1ccc(NC2(P(=O)(OC(C)C)OC(C)C)CCCCC2)cc1
InChIInChI=1S/C19H32NO3P/c1-15(2)22-24(21,23-16(3)4)19(13-7-6-8-14-19)20-18-11-9-17(5)10-12-18/h9-12,15-16,20H,6-8,13-14H2,1-5H3
InChIKeyHGFGNRIUNSAMML-UHFFFAOYSA-N
MW353.44 g/mol
LogP6.11
Rot. Bonds7

About N-[1-di(propan-2-yloxy)phosphorylcyclohexyl]-4-methylaniline

N-[1-di(propan-2-yloxy)phosphorylcyclohexyl]-4-methylaniline (PubChem CID 46500543) has the molecular formula C19H32NO3P and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[1-di(propan-2-yloxy)phosphorylcyclohexyl]-4-methylaniline.

Molecular Properties

Compound NameN-[1-di(propan-2-yloxy)phosphorylcyclohexyl]-4-methylaniline
PubChem CID46500543
Molecular FormulaC19H32NO3P
Molecular Weight353.44 g/mol
Exact Mass353.21
IUPAC NameN-[1-di(propan-2-yloxy)phosphorylcyclohexyl]-4-methylaniline
SMILESCc1ccc(NC2(P(=O)(OC(C)C)OC(C)C)CCCCC2)cc1
InChIInChI=1S/C19H32NO3P/c1-15(2)22-24(21,23-16(3)4)19(13-7-6-8-14-19)20-18-11-9-17(5)10-12-18/h9-12,15-16,20H,6-8,13-14H2,1-5H3
InChIKeyHGFGNRIUNSAMML-UHFFFAOYSA-N
XLogP6.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.44
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-di(propan-2-yloxy)phosphorylcyclohexyl]-4-methylaniline?
The IUPAC name of N-[1-di(propan-2-yloxy)phosphorylcyclohexyl]-4-methylaniline (CID 46500543) is N-[1-di(propan-2-yloxy)phosphorylcyclohexyl]-4-methylaniline.
What is the SMILES notation for N-[1-di(propan-2-yloxy)phosphorylcyclohexyl]-4-methylaniline?
The canonical SMILES for N-[1-di(propan-2-yloxy)phosphorylcyclohexyl]-4-methylaniline is Cc1ccc(NC2(P(=O)(OC(C)C)OC(C)C)CCCCC2)cc1.
What is the InChIKey of N-[1-di(propan-2-yloxy)phosphorylcyclohexyl]-4-methylaniline?
The InChIKey is HGFGNRIUNSAMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32NO3P/c1-15(2)22-24(21,23-16(3)4)19(13-7-6-8-14-19)20-18-11-9-17(5)10-12-18/h9-12,15-16,20H,6-8,13-14H2,1-5H3.
What are the key properties of N-[1-di(propan-2-yloxy)phosphorylcyclohexyl]-4-methylaniline?
N-[1-di(propan-2-yloxy)phosphorylcyclohexyl]-4-methylaniline has a molecular weight of 353.44 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-di(propan-2-yloxy)phosphorylcyclohexyl]-4-methylaniline is sourced from PubChem (CID 46500543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).