(E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylnon-4-enenitrile

C19H37N2O3P — CID 12655888

IUPAC(E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylnon-4-enenitrile
SMILESCCCCN/C(CCCC)=C(\CCC#N)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C19H37N2O3P/c1-7-9-12-18(21-15-10-8-2)19(13-11-14-20)25(22,23-16(3)4)24-17(5)6/h16-17,21H,7-13,15H2,1-6H3/b19-18+
InChIKeyBTXITIXHCPQTST-VHEBQXMUSA-N
MW372.49 g/mol
LogP6.12
Rot. Bonds14

About (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylnon-4-enenitrile

(E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylnon-4-enenitrile (PubChem CID 12655888) has the molecular formula C19H37N2O3P and a molecular weight of 372.49 g/mol. Its IUPAC name is (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylnon-4-enenitrile.

Molecular Properties

Compound Name(E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylnon-4-enenitrile
PubChem CID12655888
Molecular FormulaC19H37N2O3P
Molecular Weight372.49 g/mol
Exact Mass372.25
IUPAC Name(E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylnon-4-enenitrile
SMILESCCCCN/C(CCCC)=C(\CCC#N)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C19H37N2O3P/c1-7-9-12-18(21-15-10-8-2)19(13-11-14-20)25(22,23-16(3)4)24-17(5)6/h16-17,21H,7-13,15H2,1-6H3/b19-18+
InChIKeyBTXITIXHCPQTST-VHEBQXMUSA-N
XLogP6.12
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 56.12
H-Bond Donors ≤ 51
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

(E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylhex-4-enenitrile
CID 12655885
N-(4-cyanobutyl)octanamide
CID 63284822
1-di(propan-2-yloxy)phosphorylbutan-1-one
CID 15685101
1-di(propan-2-yloxy)phosphorylhex-1-yne
CID 101481080
3-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 63286955
N-(2-cyanoethyl)-2-ethylhexanamide
CID 62666386
N-butyl-2-silylpropanamide
CID 123860399
2-amino-N-(3-cyanopropyl)propanamide
CID 62666254
N-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide
CID 101100760
methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate
CID 100927698
1-butyl-3-(2-cyanopropyl)urea
CID 62653117
N-(3-cyanopropyl)-2-ethoxyacetamide
CID 62668485

Frequently Asked Questions

What is the IUPAC name of (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylnon-4-enenitrile?
The IUPAC name of (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylnon-4-enenitrile (CID 12655888) is (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylnon-4-enenitrile.
What is the SMILES notation for (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylnon-4-enenitrile?
The canonical SMILES for (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylnon-4-enenitrile is CCCCN/C(CCCC)=C(\CCC#N)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylnon-4-enenitrile?
The InChIKey is BTXITIXHCPQTST-VHEBQXMUSA-N. The full InChI is InChI=1S/C19H37N2O3P/c1-7-9-12-18(21-15-10-8-2)19(13-11-14-20)25(22,23-16(3)4)24-17(5)6/h16-17,21H,7-13,15H2,1-6H3/b19-18+.
What are the key properties of (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylnon-4-enenitrile?
(E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylnon-4-enenitrile has a molecular weight of 372.49 g/mol, XLogP of 6.12, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylnon-4-enenitrile is sourced from PubChem (CID 12655888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).