N-[(4-chlorophenoxy)-[methyl(2-methylpropyl)amino]phosphoryl]-N,3-dimethylbutan-1-amine

C17H30ClN2O2P — CID 19733994

IUPACN-[(4-chlorophenoxy)-[methyl(2-methylpropyl)amino]phosphoryl]-N,3-dimethylbutan-1-amine
SMILESCC(C)CCN(C)P(=O)(Oc1ccc(Cl)cc1)N(C)CC(C)C
InChIInChI=1S/C17H30ClN2O2P/c1-14(2)11-12-19(5)23(21,20(6)13-15(3)4)22-17-9-7-16(18)8-10-17/h7-10,14-15H,11-13H2,1-6H3
InChIKeyXYXWCHQHFLNDBV-UHFFFAOYSA-N
MW360.87 g/mol
LogP5.39
Rot. Bonds9

About N-[(4-chlorophenoxy)-[methyl(2-methylpropyl)amino]phosphoryl]-N,3-dimethylbutan-1-amine

N-[(4-chlorophenoxy)-[methyl(2-methylpropyl)amino]phosphoryl]-N,3-dimethylbutan-1-amine (PubChem CID 19733994) has the molecular formula C17H30ClN2O2P and a molecular weight of 360.87 g/mol. Its IUPAC name is N-[(4-chlorophenoxy)-[methyl(2-methylpropyl)amino]phosphoryl]-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorophenoxy)-[methyl(2-methylpropyl)amino]phosphoryl]-N,3-dimethylbutan-1-amine
PubChem CID19733994
Molecular FormulaC17H30ClN2O2P
Molecular Weight360.87 g/mol
Exact Mass360.17
IUPAC NameN-[(4-chlorophenoxy)-[methyl(2-methylpropyl)amino]phosphoryl]-N,3-dimethylbutan-1-amine
SMILESCC(C)CCN(C)P(=O)(Oc1ccc(Cl)cc1)N(C)CC(C)C
InChIInChI=1S/C17H30ClN2O2P/c1-14(2)11-12-19(5)23(21,20(6)13-15(3)4)22-17-9-7-16(18)8-10-17/h7-10,14-15H,11-13H2,1-6H3
InChIKeyXYXWCHQHFLNDBV-UHFFFAOYSA-N
XLogP5.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.87
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-[chloro-(4-chlorophenoxy)phosphoryl]methanamine
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1-(4-chlorophenyl)-N,N'-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine
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2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline
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(4-chlorophenyl) 1,3-dichloropropyl hydrogen phosphate
CID 71328332
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[5-chloro-2-[methyl(3-methylbutyl)amino]phenyl]methanol
CID 114845343

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenoxy)-[methyl(2-methylpropyl)amino]phosphoryl]-N,3-dimethylbutan-1-amine?
The IUPAC name of N-[(4-chlorophenoxy)-[methyl(2-methylpropyl)amino]phosphoryl]-N,3-dimethylbutan-1-amine (CID 19733994) is N-[(4-chlorophenoxy)-[methyl(2-methylpropyl)amino]phosphoryl]-N,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[(4-chlorophenoxy)-[methyl(2-methylpropyl)amino]phosphoryl]-N,3-dimethylbutan-1-amine?
The canonical SMILES for N-[(4-chlorophenoxy)-[methyl(2-methylpropyl)amino]phosphoryl]-N,3-dimethylbutan-1-amine is CC(C)CCN(C)P(=O)(Oc1ccc(Cl)cc1)N(C)CC(C)C.
What is the InChIKey of N-[(4-chlorophenoxy)-[methyl(2-methylpropyl)amino]phosphoryl]-N,3-dimethylbutan-1-amine?
The InChIKey is XYXWCHQHFLNDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClN2O2P/c1-14(2)11-12-19(5)23(21,20(6)13-15(3)4)22-17-9-7-16(18)8-10-17/h7-10,14-15H,11-13H2,1-6H3.
What are the key properties of N-[(4-chlorophenoxy)-[methyl(2-methylpropyl)amino]phosphoryl]-N,3-dimethylbutan-1-amine?
N-[(4-chlorophenoxy)-[methyl(2-methylpropyl)amino]phosphoryl]-N,3-dimethylbutan-1-amine has a molecular weight of 360.87 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenoxy)-[methyl(2-methylpropyl)amino]phosphoryl]-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 19733994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).