3-[butyl(pentyl)amino]propyl dipropan-2-yl phosphate

C18H40NO4P — CID 171750182

IUPAC3-[butyl(pentyl)amino]propyl dipropan-2-yl phosphate
SMILESCCCCCN(CCCC)CCCOP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C18H40NO4P/c1-7-9-11-14-19(13-10-8-2)15-12-16-21-24(20,22-17(3)4)23-18(5)6/h17-18H,7-16H2,1-6H3
InChIKeyNHOJTOZBDXYYKT-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.64
Rot. Bonds16

About 3-[butyl(pentyl)amino]propyl dipropan-2-yl phosphate

3-[butyl(pentyl)amino]propyl dipropan-2-yl phosphate (PubChem CID 171750182) has the molecular formula C18H40NO4P and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-[butyl(pentyl)amino]propyl dipropan-2-yl phosphate.

Molecular Properties

Compound Name3-[butyl(pentyl)amino]propyl dipropan-2-yl phosphate
PubChem CID171750182
Molecular FormulaC18H40NO4P
Molecular Weight365.50 g/mol
Exact Mass365.27
IUPAC Name3-[butyl(pentyl)amino]propyl dipropan-2-yl phosphate
SMILESCCCCCN(CCCC)CCCOP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C18H40NO4P/c1-7-9-11-14-19(13-10-8-2)15-12-16-21-24(20,22-17(3)4)23-18(5)6/h17-18H,7-16H2,1-6H3
InChIKeyNHOJTOZBDXYYKT-UHFFFAOYSA-N
XLogP5.64
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[3-[butyl(methyl)amino]propyl-tridecylamino]propyl diethyl phosphate
CID 171750137
3-[3-[butyl(methyl)amino]propyl-undecylamino]propyl diethyl phosphate
CID 171750161
7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate
CID 170336089
butyl diheptan-2-yl phosphate
CID 22497679
8-[di(nonyl)amino]octyl heptyl hydrogen phosphate
CID 170336116
12-(dihexadecylamino)dodecyl dihydrogen phosphate
CID 19435872
1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane
CID 88815349
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
N-butyl-N-dodecyldodecan-1-amine;ethane
CID 177188855
N-butyl-N-undecyldodecan-1-amine
CID 168880724
N,N-dibutylpentadecan-1-amine
CID 4175227

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(pentyl)amino]propyl dipropan-2-yl phosphate?
The IUPAC name of 3-[butyl(pentyl)amino]propyl dipropan-2-yl phosphate (CID 171750182) is 3-[butyl(pentyl)amino]propyl dipropan-2-yl phosphate.
What is the SMILES notation for 3-[butyl(pentyl)amino]propyl dipropan-2-yl phosphate?
The canonical SMILES for 3-[butyl(pentyl)amino]propyl dipropan-2-yl phosphate is CCCCCN(CCCC)CCCOP(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 3-[butyl(pentyl)amino]propyl dipropan-2-yl phosphate?
The InChIKey is NHOJTOZBDXYYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40NO4P/c1-7-9-11-14-19(13-10-8-2)15-12-16-21-24(20,22-17(3)4)23-18(5)6/h17-18H,7-16H2,1-6H3.
What are the key properties of 3-[butyl(pentyl)amino]propyl dipropan-2-yl phosphate?
3-[butyl(pentyl)amino]propyl dipropan-2-yl phosphate has a molecular weight of 365.50 g/mol, XLogP of 5.64, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(pentyl)amino]propyl dipropan-2-yl phosphate is sourced from PubChem (CID 171750182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).