N,N'-diamino-4-[4-(4-aminobutyl)phenoxy]butanimidamide;ethane

C16H31N5O — CID 143008788

IUPACN,N'-diamino-4-[4-(4-aminobutyl)phenoxy]butanimidamide;ethane
SMILESCC.NCCCCc1ccc(OCCC/C(=N/N)NN)cc1
InChIInChI=1S/C14H25N5O.C2H6/c15-10-2-1-4-12-6-8-13(9-7-12)20-11-3-5-14(18-16)19-17;1-2/h6-9H,1-5,10-11,15-17H2,(H,18,19);1-2H3
InChIKeyRUPASJCJIWQWDT-UHFFFAOYSA-N
MW309.46 g/mol
LogP1.89
Rot. Bonds9

About N,N'-diamino-4-[4-(4-aminobutyl)phenoxy]butanimidamide;ethane

N,N'-diamino-4-[4-(4-aminobutyl)phenoxy]butanimidamide;ethane (PubChem CID 143008788) has the molecular formula C16H31N5O and a molecular weight of 309.46 g/mol. Its IUPAC name is N,N'-diamino-4-[4-(4-aminobutyl)phenoxy]butanimidamide;ethane.

Molecular Properties

Compound NameN,N'-diamino-4-[4-(4-aminobutyl)phenoxy]butanimidamide;ethane
PubChem CID143008788
Molecular FormulaC16H31N5O
Molecular Weight309.46 g/mol
Exact Mass309.25
IUPAC NameN,N'-diamino-4-[4-(4-aminobutyl)phenoxy]butanimidamide;ethane
SMILESCC.NCCCCc1ccc(OCCC/C(=N/N)NN)cc1
InChIInChI=1S/C14H25N5O.C2H6/c15-10-2-1-4-12-6-8-13(9-7-12)20-11-3-5-14(18-16)19-17;1-2/h6-9H,1-5,10-11,15-17H2,(H,18,19);1-2H3
InChIKeyRUPASJCJIWQWDT-UHFFFAOYSA-N
XLogP1.89
TPSA111.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-heptylphenoxy)butan-1-amine
CID 164576429
ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate
CID 162639923
1-[4-(4-aminobutyl)phenoxy]propan-2-one
CID 59750591
3-[4-(3-fluoropropoxy)phenyl]propan-1-amine
CID 53434413
methyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate
CID 162757829
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453
N-[2-[4-(4-aminobutyl)phenoxy]ethyl]aniline
CID 21031130
4-[4-(3-oxobutyl)phenoxy]butanehydrazide
CID 63577003
methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate
CID 176573985
2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
CID 157398979
2-(4-heptylphenoxy)ethanamine;hydrochloride
CID 164576424
6-[3-(4-hexoxyphenyl)propoxy]hexan-1-amine
CID 158087179

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-4-[4-(4-aminobutyl)phenoxy]butanimidamide;ethane?
The IUPAC name of N,N'-diamino-4-[4-(4-aminobutyl)phenoxy]butanimidamide;ethane (CID 143008788) is N,N'-diamino-4-[4-(4-aminobutyl)phenoxy]butanimidamide;ethane.
What is the SMILES notation for N,N'-diamino-4-[4-(4-aminobutyl)phenoxy]butanimidamide;ethane?
The canonical SMILES for N,N'-diamino-4-[4-(4-aminobutyl)phenoxy]butanimidamide;ethane is CC.NCCCCc1ccc(OCCC/C(=N/N)NN)cc1.
What is the InChIKey of N,N'-diamino-4-[4-(4-aminobutyl)phenoxy]butanimidamide;ethane?
The InChIKey is RUPASJCJIWQWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O.C2H6/c15-10-2-1-4-12-6-8-13(9-7-12)20-11-3-5-14(18-16)19-17;1-2/h6-9H,1-5,10-11,15-17H2,(H,18,19);1-2H3.
What are the key properties of N,N'-diamino-4-[4-(4-aminobutyl)phenoxy]butanimidamide;ethane?
N,N'-diamino-4-[4-(4-aminobutyl)phenoxy]butanimidamide;ethane has a molecular weight of 309.46 g/mol, XLogP of 1.89, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-4-[4-(4-aminobutyl)phenoxy]butanimidamide;ethane is sourced from PubChem (CID 143008788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).