4-[2-[2-(methylamino)ethylamino]ethyl-(3-methylbut-3-enyl)amino]but-1-en-2-ol

C14H29N3O — CID 167299001

IUPAC4-[2-[2-(methylamino)ethylamino]ethyl-(3-methylbut-3-enyl)amino]but-1-en-2-ol
SMILESC=C(C)CCN(CCNCCNC)CCC(=C)O
InChIInChI=1S/C14H29N3O/c1-13(2)5-10-17(11-6-14(3)18)12-9-16-8-7-15-4/h15-16,18H,1,3,5-12H2,2,4H3
InChIKeyVOOSMUSOOQOIJB-UHFFFAOYSA-N
MW255.41 g/mol
LogP1.53
Rot. Bonds12

About 4-[2-[2-(methylamino)ethylamino]ethyl-(3-methylbut-3-enyl)amino]but-1-en-2-ol

4-[2-[2-(methylamino)ethylamino]ethyl-(3-methylbut-3-enyl)amino]but-1-en-2-ol (PubChem CID 167299001) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 4-[2-[2-(methylamino)ethylamino]ethyl-(3-methylbut-3-enyl)amino]but-1-en-2-ol.

Molecular Properties

Compound Name4-[2-[2-(methylamino)ethylamino]ethyl-(3-methylbut-3-enyl)amino]but-1-en-2-ol
PubChem CID167299001
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name4-[2-[2-(methylamino)ethylamino]ethyl-(3-methylbut-3-enyl)amino]but-1-en-2-ol
SMILESC=C(C)CCN(CCNCCNC)CCC(=C)O
InChIInChI=1S/C14H29N3O/c1-13(2)5-10-17(11-6-14(3)18)12-9-16-8-7-15-4/h15-16,18H,1,3,5-12H2,2,4H3
InChIKeyVOOSMUSOOQOIJB-UHFFFAOYSA-N
XLogP1.53
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(methylamino)ethylamino]ethyl-(3-methylbut-3-enyl)amino]but-1-en-2-ol?
The IUPAC name of 4-[2-[2-(methylamino)ethylamino]ethyl-(3-methylbut-3-enyl)amino]but-1-en-2-ol (CID 167299001) is 4-[2-[2-(methylamino)ethylamino]ethyl-(3-methylbut-3-enyl)amino]but-1-en-2-ol.
What is the SMILES notation for 4-[2-[2-(methylamino)ethylamino]ethyl-(3-methylbut-3-enyl)amino]but-1-en-2-ol?
The canonical SMILES for 4-[2-[2-(methylamino)ethylamino]ethyl-(3-methylbut-3-enyl)amino]but-1-en-2-ol is C=C(C)CCN(CCNCCNC)CCC(=C)O.
What is the InChIKey of 4-[2-[2-(methylamino)ethylamino]ethyl-(3-methylbut-3-enyl)amino]but-1-en-2-ol?
The InChIKey is VOOSMUSOOQOIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-13(2)5-10-17(11-6-14(3)18)12-9-16-8-7-15-4/h15-16,18H,1,3,5-12H2,2,4H3.
What are the key properties of 4-[2-[2-(methylamino)ethylamino]ethyl-(3-methylbut-3-enyl)amino]but-1-en-2-ol?
4-[2-[2-(methylamino)ethylamino]ethyl-(3-methylbut-3-enyl)amino]but-1-en-2-ol has a molecular weight of 255.41 g/mol, XLogP of 1.53, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(methylamino)ethylamino]ethyl-(3-methylbut-3-enyl)amino]but-1-en-2-ol is sourced from PubChem (CID 167299001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).