N-[3-[[(3Z)-hexa-3,5-dienyl]-propylamino]-2-hydroxypropyl]-N'-methylmethanimidamide

C14H27N3O — CID 90250575

IUPACN-[3-[[(3Z)-hexa-3,5-dienyl]-propylamino]-2-hydroxypropyl]-N'-methylmethanimidamide
SMILESC=C/C=C\CCN(CCC)CC(O)CN/C=N/C
InChIInChI=1S/C14H27N3O/c1-4-6-7-8-10-17(9-5-2)12-14(18)11-16-13-15-3/h4,6-7,13-14,18H,1,5,8-12H2,2-3H3,(H,15,16)/b7-6-
InChIKeyDRHNTEOHDMWHSJ-SREVYHEPSA-N
MW253.39 g/mol
LogP1.44
Rot. Bonds11

About N-[3-[[(3Z)-hexa-3,5-dienyl]-propylamino]-2-hydroxypropyl]-N'-methylmethanimidamide

N-[3-[[(3Z)-hexa-3,5-dienyl]-propylamino]-2-hydroxypropyl]-N'-methylmethanimidamide (PubChem CID 90250575) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is N-[3-[[(3Z)-hexa-3,5-dienyl]-propylamino]-2-hydroxypropyl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[3-[[(3Z)-hexa-3,5-dienyl]-propylamino]-2-hydroxypropyl]-N'-methylmethanimidamide
PubChem CID90250575
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC NameN-[3-[[(3Z)-hexa-3,5-dienyl]-propylamino]-2-hydroxypropyl]-N'-methylmethanimidamide
SMILESC=C/C=C\CCN(CCC)CC(O)CN/C=N/C
InChIInChI=1S/C14H27N3O/c1-4-6-7-8-10-17(9-5-2)12-14(18)11-16-13-15-3/h4,6-7,13-14,18H,1,5,8-12H2,2-3H3,(H,15,16)/b7-6-
InChIKeyDRHNTEOHDMWHSJ-SREVYHEPSA-N
XLogP1.44
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3Z)-hexa-3,5-dienyl]-propylamino]-2-hydroxypropyl]-N'-methylmethanimidamide?
The IUPAC name of N-[3-[[(3Z)-hexa-3,5-dienyl]-propylamino]-2-hydroxypropyl]-N'-methylmethanimidamide (CID 90250575) is N-[3-[[(3Z)-hexa-3,5-dienyl]-propylamino]-2-hydroxypropyl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[3-[[(3Z)-hexa-3,5-dienyl]-propylamino]-2-hydroxypropyl]-N'-methylmethanimidamide?
The canonical SMILES for N-[3-[[(3Z)-hexa-3,5-dienyl]-propylamino]-2-hydroxypropyl]-N'-methylmethanimidamide is C=C/C=C\CCN(CCC)CC(O)CN/C=N/C.
What is the InChIKey of N-[3-[[(3Z)-hexa-3,5-dienyl]-propylamino]-2-hydroxypropyl]-N'-methylmethanimidamide?
The InChIKey is DRHNTEOHDMWHSJ-SREVYHEPSA-N. The full InChI is InChI=1S/C14H27N3O/c1-4-6-7-8-10-17(9-5-2)12-14(18)11-16-13-15-3/h4,6-7,13-14,18H,1,5,8-12H2,2-3H3,(H,15,16)/b7-6-.
What are the key properties of N-[3-[[(3Z)-hexa-3,5-dienyl]-propylamino]-2-hydroxypropyl]-N'-methylmethanimidamide?
N-[3-[[(3Z)-hexa-3,5-dienyl]-propylamino]-2-hydroxypropyl]-N'-methylmethanimidamide has a molecular weight of 253.39 g/mol, XLogP of 1.44, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3Z)-hexa-3,5-dienyl]-propylamino]-2-hydroxypropyl]-N'-methylmethanimidamide is sourced from PubChem (CID 90250575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).