N'-[4-[4-[2-[bis(3-aminopropyl)amino]ethoxy]phenyl]butyl]methanimidamide

C19H35N5O — CID 141380503

IUPACN'-[4-[4-[2-[bis(3-aminopropyl)amino]ethoxy]phenyl]butyl]methanimidamide
SMILESN/C=N/CCCCc1ccc(OCCN(CCCN)CCCN)cc1
InChIInChI=1S/C19H35N5O/c20-10-3-13-24(14-4-11-21)15-16-25-19-8-6-18(7-9-19)5-1-2-12-23-17-22/h6-9,17H,1-5,10-16,20-21H2,(H2,22,23)
InChIKeyWYYKAQDUOPXJDA-UHFFFAOYSA-N
MW349.52 g/mol
LogP1.37
Rot. Bonds15

About N'-[4-[4-[2-[bis(3-aminopropyl)amino]ethoxy]phenyl]butyl]methanimidamide

N'-[4-[4-[2-[bis(3-aminopropyl)amino]ethoxy]phenyl]butyl]methanimidamide (PubChem CID 141380503) has the molecular formula C19H35N5O and a molecular weight of 349.52 g/mol. Its IUPAC name is N'-[4-[4-[2-[bis(3-aminopropyl)amino]ethoxy]phenyl]butyl]methanimidamide.

Molecular Properties

Compound NameN'-[4-[4-[2-[bis(3-aminopropyl)amino]ethoxy]phenyl]butyl]methanimidamide
PubChem CID141380503
Molecular FormulaC19H35N5O
Molecular Weight349.52 g/mol
Exact Mass349.28
IUPAC NameN'-[4-[4-[2-[bis(3-aminopropyl)amino]ethoxy]phenyl]butyl]methanimidamide
SMILESN/C=N/CCCCc1ccc(OCCN(CCCN)CCCN)cc1
InChIInChI=1S/C19H35N5O/c20-10-3-13-24(14-4-11-21)15-16-25-19-8-6-18(7-9-19)5-1-2-12-23-17-22/h6-9,17H,1-5,10-16,20-21H2,(H2,22,23)
InChIKeyWYYKAQDUOPXJDA-UHFFFAOYSA-N
XLogP1.37
TPSA102.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N-propylpropan-1-amine
CID 43253445
2-[4-[2-(diethylamino)ethoxy]phenyl]ethanamine
CID 10752321
2-[4-[7-[4-(2-aminoethyl)phenoxy]heptoxy]phenyl]ethanamine
CID 138454042
3-[4-(3-fluoropropoxy)phenyl]propan-1-amine
CID 53434413
2-[4-(5-phenylpentoxy)phenyl]ethanamine
CID 22929603
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine
CID 12760487
2-[4-(3-phenylpropoxy)phenyl]ethanamine;hydrochloride
CID 11680862
4-[3-(4-aminophenoxy)propyl]aniline
CID 146744980
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453
3-[4-(3-aminopropoxy)phenoxy]propan-1-amine
CID 3650737
2-[4-[2-[ethyl(thiophen-2-ylmethyl)amino]ethoxy]phenyl]ethanamine
CID 61439178

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-[2-[bis(3-aminopropyl)amino]ethoxy]phenyl]butyl]methanimidamide?
The IUPAC name of N'-[4-[4-[2-[bis(3-aminopropyl)amino]ethoxy]phenyl]butyl]methanimidamide (CID 141380503) is N'-[4-[4-[2-[bis(3-aminopropyl)amino]ethoxy]phenyl]butyl]methanimidamide.
What is the SMILES notation for N'-[4-[4-[2-[bis(3-aminopropyl)amino]ethoxy]phenyl]butyl]methanimidamide?
The canonical SMILES for N'-[4-[4-[2-[bis(3-aminopropyl)amino]ethoxy]phenyl]butyl]methanimidamide is N/C=N/CCCCc1ccc(OCCN(CCCN)CCCN)cc1.
What is the InChIKey of N'-[4-[4-[2-[bis(3-aminopropyl)amino]ethoxy]phenyl]butyl]methanimidamide?
The InChIKey is WYYKAQDUOPXJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O/c20-10-3-13-24(14-4-11-21)15-16-25-19-8-6-18(7-9-19)5-1-2-12-23-17-22/h6-9,17H,1-5,10-16,20-21H2,(H2,22,23).
What are the key properties of N'-[4-[4-[2-[bis(3-aminopropyl)amino]ethoxy]phenyl]butyl]methanimidamide?
N'-[4-[4-[2-[bis(3-aminopropyl)amino]ethoxy]phenyl]butyl]methanimidamide has a molecular weight of 349.52 g/mol, XLogP of 1.37, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-[2-[bis(3-aminopropyl)amino]ethoxy]phenyl]butyl]methanimidamide is sourced from PubChem (CID 141380503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).