benzyl dihydrogen phosphate;octan-1-amine

C15H28NO4P — CID 160516288

IUPACbenzyl dihydrogen phosphate;octan-1-amine
SMILESCCCCCCCCN.O=P(O)(O)OCc1ccccc1
InChIInChI=1S/C8H19N.C7H9O4P/c1-2-3-4-5-6-7-8-9;8-12(9,10)11-6-7-4-2-1-3-5-7/h2-9H2,1H3;1-5H,6H2,(H2,8,9,10)
InChIKeyQTRVFAGDRCVBJD-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.60
Rot. Bonds9

About benzyl dihydrogen phosphate;octan-1-amine

benzyl dihydrogen phosphate;octan-1-amine (PubChem CID 160516288) has the molecular formula C15H28NO4P and a molecular weight of 317.37 g/mol. Its IUPAC name is benzyl dihydrogen phosphate;octan-1-amine.

Molecular Properties

Compound Namebenzyl dihydrogen phosphate;octan-1-amine
PubChem CID160516288
Molecular FormulaC15H28NO4P
Molecular Weight317.37 g/mol
Exact Mass317.18
IUPAC Namebenzyl dihydrogen phosphate;octan-1-amine
SMILESCCCCCCCCN.O=P(O)(O)OCc1ccccc1
InChIInChI=1S/C8H19N.C7H9O4P/c1-2-3-4-5-6-7-8-9;8-12(9,10)11-6-7-4-2-1-3-5-7/h2-9H2,1H3;1-5H,6H2,(H2,8,9,10)
InChIKeyQTRVFAGDRCVBJD-UHFFFAOYSA-N
XLogP3.60
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-2-amino-3-hydroxy-3-phenylpropyl] dihydrogen phosphate
CID 44392547
1-Aminobutyl-(1-hydroxy-2-phenylethyl)phosphinic acid
CID 46885855
1-Aminopentyl-(1-hydroxy-3-phenylpropyl)phosphinic acid
CID 46885858
3-Aminopropyl-[hydroxy(phenyl)methyl]phosphinic acid
CID 10059688
Benzyl dibutyl phosphate
CID 21712021
N-bis(phenylmethoxy)phosphorylcyclohexanamine
CID 345019
(Benzyloxy)(pentyl)amine
CID 13736428
Benzyl diethyl phosphate
CID 298808
Ephedrine, phosphate (ester), (+)-
CID 71292
Ephedrine, phosphate (ester), (-)-
CID 71293
1-Phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 3040937
1-Propanaminium, 3-((hydroxy(1-phenylpropoxy)phosphinyl)oxy)-N,N,N-trimethyl-, hydroxide, inner salt
CID 3040939

Frequently Asked Questions

What is the IUPAC name of benzyl dihydrogen phosphate;octan-1-amine?
The IUPAC name of benzyl dihydrogen phosphate;octan-1-amine (CID 160516288) is benzyl dihydrogen phosphate;octan-1-amine.
What is the SMILES notation for benzyl dihydrogen phosphate;octan-1-amine?
The canonical SMILES for benzyl dihydrogen phosphate;octan-1-amine is CCCCCCCCN.O=P(O)(O)OCc1ccccc1.
What is the InChIKey of benzyl dihydrogen phosphate;octan-1-amine?
The InChIKey is QTRVFAGDRCVBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C7H9O4P/c1-2-3-4-5-6-7-8-9;8-12(9,10)11-6-7-4-2-1-3-5-7/h2-9H2,1H3;1-5H,6H2,(H2,8,9,10).
What are the key properties of benzyl dihydrogen phosphate;octan-1-amine?
benzyl dihydrogen phosphate;octan-1-amine has a molecular weight of 317.37 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl dihydrogen phosphate;octan-1-amine is sourced from PubChem (CID 160516288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).