N-[bis(diethoxyphosphoryl)methyl]-5-(3-bromopropyl)pyridin-2-amine

C17H31BrN2O6P2 — CID 15840468

IUPACN-[bis(diethoxyphosphoryl)methyl]-5-(3-bromopropyl)pyridin-2-amine
SMILESCCOP(=O)(OCC)C(Nc1ccc(CCCBr)cn1)P(=O)(OCC)OCC
InChIInChI=1S/C17H31BrN2O6P2/c1-5-23-27(21,24-6-2)17(28(22,25-7-3)26-8-4)20-16-12-11-15(14-19-16)10-9-13-18/h11-12,14,17H,5-10,13H2,1-4H3,(H,19,20)
InChIKeyGREFYZJLKVKFQY-UHFFFAOYSA-N
MW501.30 g/mol
LogP5.64
Rot. Bonds15

About N-[bis(diethoxyphosphoryl)methyl]-5-(3-bromopropyl)pyridin-2-amine

N-[bis(diethoxyphosphoryl)methyl]-5-(3-bromopropyl)pyridin-2-amine (PubChem CID 15840468) has the molecular formula C17H31BrN2O6P2 and a molecular weight of 501.30 g/mol. Its IUPAC name is N-[bis(diethoxyphosphoryl)methyl]-5-(3-bromopropyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[bis(diethoxyphosphoryl)methyl]-5-(3-bromopropyl)pyridin-2-amine
PubChem CID15840468
Molecular FormulaC17H31BrN2O6P2
Molecular Weight501.30 g/mol
Exact Mass500.08
IUPAC NameN-[bis(diethoxyphosphoryl)methyl]-5-(3-bromopropyl)pyridin-2-amine
SMILESCCOP(=O)(OCC)C(Nc1ccc(CCCBr)cn1)P(=O)(OCC)OCC
InChIInChI=1S/C17H31BrN2O6P2/c1-5-23-27(21,24-6-2)17(28(22,25-7-3)26-8-4)20-16-12-11-15(14-19-16)10-9-13-18/h11-12,14,17H,5-10,13H2,1-4H3,(H,19,20)
InChIKeyGREFYZJLKVKFQY-UHFFFAOYSA-N
XLogP5.64
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.30
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-5-(3-bromopropyl)pyridin-2-amine?
The IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-5-(3-bromopropyl)pyridin-2-amine (CID 15840468) is N-[bis(diethoxyphosphoryl)methyl]-5-(3-bromopropyl)pyridin-2-amine.
What is the SMILES notation for N-[bis(diethoxyphosphoryl)methyl]-5-(3-bromopropyl)pyridin-2-amine?
The canonical SMILES for N-[bis(diethoxyphosphoryl)methyl]-5-(3-bromopropyl)pyridin-2-amine is CCOP(=O)(OCC)C(Nc1ccc(CCCBr)cn1)P(=O)(OCC)OCC.
What is the InChIKey of N-[bis(diethoxyphosphoryl)methyl]-5-(3-bromopropyl)pyridin-2-amine?
The InChIKey is GREFYZJLKVKFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31BrN2O6P2/c1-5-23-27(21,24-6-2)17(28(22,25-7-3)26-8-4)20-16-12-11-15(14-19-16)10-9-13-18/h11-12,14,17H,5-10,13H2,1-4H3,(H,19,20).
What are the key properties of N-[bis(diethoxyphosphoryl)methyl]-5-(3-bromopropyl)pyridin-2-amine?
N-[bis(diethoxyphosphoryl)methyl]-5-(3-bromopropyl)pyridin-2-amine has a molecular weight of 501.30 g/mol, XLogP of 5.64, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(diethoxyphosphoryl)methyl]-5-(3-bromopropyl)pyridin-2-amine is sourced from PubChem (CID 15840468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).