N-(1-dibutoxyphosphorylcyclohexyl)butan-1-imine

C18H36NO3P — CID 71367631

IUPACN-(1-dibutoxyphosphorylcyclohexyl)butan-1-imine
SMILESCCCC=NC1(P(=O)(OCCCC)OCCCC)CCCCC1
InChIInChI=1S/C18H36NO3P/c1-4-7-15-19-18(13-11-10-12-14-18)23(20,21-16-8-5-2)22-17-9-6-3/h15H,4-14,16-17H2,1-3H3
InChIKeyBKOGBRJAUZGOGZ-UHFFFAOYSA-N
MW345.46 g/mol
LogP6.34
Rot. Bonds12

About N-(1-dibutoxyphosphorylcyclohexyl)butan-1-imine

N-(1-dibutoxyphosphorylcyclohexyl)butan-1-imine (PubChem CID 71367631) has the molecular formula C18H36NO3P and a molecular weight of 345.46 g/mol. Its IUPAC name is N-(1-dibutoxyphosphorylcyclohexyl)butan-1-imine.

Molecular Properties

Compound NameN-(1-dibutoxyphosphorylcyclohexyl)butan-1-imine
PubChem CID71367631
Molecular FormulaC18H36NO3P
Molecular Weight345.46 g/mol
Exact Mass345.24
IUPAC NameN-(1-dibutoxyphosphorylcyclohexyl)butan-1-imine
SMILESCCCC=NC1(P(=O)(OCCCC)OCCCC)CCCCC1
InChIInChI=1S/C18H36NO3P/c1-4-7-15-19-18(13-11-10-12-14-18)23(20,21-16-8-5-2)22-17-9-6-3/h15H,4-14,16-17H2,1-3H3
InChIKeyBKOGBRJAUZGOGZ-UHFFFAOYSA-N
XLogP6.34
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.46
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1-aminocyclohexyl)-butoxyphosphinate
CID 71368025
1,1-dibutoxycyclooctane
CID 18791994
1-[butoxy(butyl)phosphoryl]oxybutane
CID 23416658
butoxy-[1-(butylamino)cyclohexyl]phosphinate
CID 71368027
butyl (1-propylcyclopentyl) hydrogen phosphate
CID 139845994
1,1-dibutoxycyclopentane
CID 18792031
[butoxy(methoxy)phosphoryl]cyclohexane
CID 87127819
terbium;tributyl phosphate
CID 90187591
europium;tributyl phosphate
CID 90187569
tributyl phosphate;trihydrochloride
CID 173157313
butyl propyl phosphate;nickel
CID 88805143
1,1-dimethylcyclohexane;(Z)-hept-3-en-1-yne
CID 142322103

Frequently Asked Questions

What is the IUPAC name of N-(1-dibutoxyphosphorylcyclohexyl)butan-1-imine?
The IUPAC name of N-(1-dibutoxyphosphorylcyclohexyl)butan-1-imine (CID 71367631) is N-(1-dibutoxyphosphorylcyclohexyl)butan-1-imine.
What is the SMILES notation for N-(1-dibutoxyphosphorylcyclohexyl)butan-1-imine?
The canonical SMILES for N-(1-dibutoxyphosphorylcyclohexyl)butan-1-imine is CCCC=NC1(P(=O)(OCCCC)OCCCC)CCCCC1.
What is the InChIKey of N-(1-dibutoxyphosphorylcyclohexyl)butan-1-imine?
The InChIKey is BKOGBRJAUZGOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36NO3P/c1-4-7-15-19-18(13-11-10-12-14-18)23(20,21-16-8-5-2)22-17-9-6-3/h15H,4-14,16-17H2,1-3H3.
What are the key properties of N-(1-dibutoxyphosphorylcyclohexyl)butan-1-imine?
N-(1-dibutoxyphosphorylcyclohexyl)butan-1-imine has a molecular weight of 345.46 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-dibutoxyphosphorylcyclohexyl)butan-1-imine is sourced from PubChem (CID 71367631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).