N'-(4-hydroxybutyl)-N-(4-nitrophenyl)methanimidamide

C11H15N3O3 — CID 14738220

IUPACN'-(4-hydroxybutyl)-N-(4-nitrophenyl)methanimidamide
SMILESO=[N+]([O-])c1ccc(N/C=N/CCCCO)cc1
InChIInChI=1S/C11H15N3O3/c15-8-2-1-7-12-9-13-10-3-5-11(6-4-10)14(16)17/h3-6,9,15H,1-2,7-8H2,(H,12,13)
InChIKeyWLBFLIXFUNCZBC-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.81
Rot. Bonds7

About N'-(4-hydroxybutyl)-N-(4-nitrophenyl)methanimidamide

N'-(4-hydroxybutyl)-N-(4-nitrophenyl)methanimidamide (PubChem CID 14738220) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is N'-(4-hydroxybutyl)-N-(4-nitrophenyl)methanimidamide.

Molecular Properties

Compound NameN'-(4-hydroxybutyl)-N-(4-nitrophenyl)methanimidamide
PubChem CID14738220
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC NameN'-(4-hydroxybutyl)-N-(4-nitrophenyl)methanimidamide
SMILESO=[N+]([O-])c1ccc(N/C=N/CCCCO)cc1
InChIInChI=1S/C11H15N3O3/c15-8-2-1-7-12-9-13-10-3-5-11(6-4-10)14(16)17/h3-6,9,15H,1-2,7-8H2,(H,12,13)
InChIKeyWLBFLIXFUNCZBC-UHFFFAOYSA-N
XLogP1.81
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
CID 164677849
(4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol
CID 95775382
12-(4-nitrophenyl)tridecan-1-ol
CID 173362113
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
3-(4-nitroanilino)prop-2-enal
CID 71415943
5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol
CID 62229014
5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
6-(4-nitrophenyl)hex-5-yn-1-ol
CID 11218263
N-bromo-4-nitroaniline
CID 54285277
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
1,4-dinitrobenzene;nitrous acid
CID 174371180
4-chloro-N-(4-nitrophenyl)butanamide
CID 4586248

Frequently Asked Questions

What is the IUPAC name of N'-(4-hydroxybutyl)-N-(4-nitrophenyl)methanimidamide?
The IUPAC name of N'-(4-hydroxybutyl)-N-(4-nitrophenyl)methanimidamide (CID 14738220) is N'-(4-hydroxybutyl)-N-(4-nitrophenyl)methanimidamide.
What is the SMILES notation for N'-(4-hydroxybutyl)-N-(4-nitrophenyl)methanimidamide?
The canonical SMILES for N'-(4-hydroxybutyl)-N-(4-nitrophenyl)methanimidamide is O=[N+]([O-])c1ccc(N/C=N/CCCCO)cc1.
What is the InChIKey of N'-(4-hydroxybutyl)-N-(4-nitrophenyl)methanimidamide?
The InChIKey is WLBFLIXFUNCZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c15-8-2-1-7-12-9-13-10-3-5-11(6-4-10)14(16)17/h3-6,9,15H,1-2,7-8H2,(H,12,13).
What are the key properties of N'-(4-hydroxybutyl)-N-(4-nitrophenyl)methanimidamide?
N'-(4-hydroxybutyl)-N-(4-nitrophenyl)methanimidamide has a molecular weight of 237.26 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-hydroxybutyl)-N-(4-nitrophenyl)methanimidamide is sourced from PubChem (CID 14738220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).