1-fluoro-4-nitrobenzene;4-nitro-N-(2-propan-2-yloxyethyl)aniline;2-propan-2-yloxyethanamine;4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine;dihydrochloride

C33H53Cl2FN6O7 — CID 159370928

IUPAC1-fluoro-4-nitrobenzene;4-nitro-N-(2-propan-2-yloxyethyl)aniline;2-propan-2-yloxyethanamine;4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine;dihydrochloride
SMILESCC(C)OCCN.CC(C)OCCNc1ccc(N)cc1.CC(C)OCCNc1ccc([N+](=O)[O-])cc1.Cl.Cl.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C11H16N2O3.C11H18N2O.C6H4FNO2.C5H13NO.2ClH/c1-9(2)16-8-7-12-10-3-5-11(6-4-10)13(14)15;1-9(2)14-8-7-13-11-5-3-10(12)4-6-11;7-5-1-3-6(4-2-5)8(9)10;1-5(2)7-4-3-6;;/h3-6,9,12H,7-8H2,1-2H3;3-6,9,13H,7-8,12H2,1-2H3;1-4H;5H,3-4,6H2,1-2H3;2*1H
InChIKeyWQKCPOUVZIGXJF-UHFFFAOYSA-N
MW735.73 g/mol
LogP7.49
Rot. Bonds15

About 1-fluoro-4-nitrobenzene;4-nitro-N-(2-propan-2-yloxyethyl)aniline;2-propan-2-yloxyethanamine;4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine;dihydrochloride

1-fluoro-4-nitrobenzene;4-nitro-N-(2-propan-2-yloxyethyl)aniline;2-propan-2-yloxyethanamine;4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine;dihydrochloride (PubChem CID 159370928) has the molecular formula C33H53Cl2FN6O7 and a molecular weight of 735.73 g/mol. Its IUPAC name is 1-fluoro-4-nitrobenzene;4-nitro-N-(2-propan-2-yloxyethyl)aniline;2-propan-2-yloxyethanamine;4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name1-fluoro-4-nitrobenzene;4-nitro-N-(2-propan-2-yloxyethyl)aniline;2-propan-2-yloxyethanamine;4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine;dihydrochloride
PubChem CID159370928
Molecular FormulaC33H53Cl2FN6O7
Molecular Weight735.73 g/mol
Exact Mass734.33
IUPAC Name1-fluoro-4-nitrobenzene;4-nitro-N-(2-propan-2-yloxyethyl)aniline;2-propan-2-yloxyethanamine;4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine;dihydrochloride
SMILESCC(C)OCCN.CC(C)OCCNc1ccc(N)cc1.CC(C)OCCNc1ccc([N+](=O)[O-])cc1.Cl.Cl.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C11H16N2O3.C11H18N2O.C6H4FNO2.C5H13NO.2ClH/c1-9(2)16-8-7-12-10-3-5-11(6-4-10)13(14)15;1-9(2)14-8-7-13-11-5-3-10(12)4-6-11;7-5-1-3-6(4-2-5)8(9)10;1-5(2)7-4-3-6;;/h3-6,9,12H,7-8H2,1-2H3;3-6,9,13H,7-8,12H2,1-2H3;1-4H;5H,3-4,6H2,1-2H3;2*1H
InChIKeyWQKCPOUVZIGXJF-UHFFFAOYSA-N
XLogP7.49
TPSA190.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.73
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-fluoro-4-nitrobenzene;4-nitro-N-(2-propan-2-yloxyethyl)aniline;2-propan-2-yloxyethanamine;4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-aminoethoxy)ethoxy]ethanamine;N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-nitroaniline;1-fluoro-4-nitrobenzene
CID 158684702
4-[2-(4-nitroanilino)ethoxy]aniline
CID 63237676
O-[2-(4-nitroanilino)ethyl]hydroxylamine
CID 69258723
N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
CID 11817436
4-chloro-N-(2-propan-2-yloxyethyl)aniline
CID 60678961
(2S)-2-(4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9309027
1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane
CID 159080860
N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291539
3-(4-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585230
4-nitro-N-(3-trimethoxysilylpropyl)aniline
CID 71345745
2-(4-nitroanilino)ethyl 2-methylprop-2-enoate
CID 57224509
N-[2-(2-methylphenoxy)ethyl]-4-nitroaniline
CID 60526977

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-nitrobenzene;4-nitro-N-(2-propan-2-yloxyethyl)aniline;2-propan-2-yloxyethanamine;4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine;dihydrochloride?
The IUPAC name of 1-fluoro-4-nitrobenzene;4-nitro-N-(2-propan-2-yloxyethyl)aniline;2-propan-2-yloxyethanamine;4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine;dihydrochloride (CID 159370928) is 1-fluoro-4-nitrobenzene;4-nitro-N-(2-propan-2-yloxyethyl)aniline;2-propan-2-yloxyethanamine;4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine;dihydrochloride.
What is the SMILES notation for 1-fluoro-4-nitrobenzene;4-nitro-N-(2-propan-2-yloxyethyl)aniline;2-propan-2-yloxyethanamine;4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine;dihydrochloride?
The canonical SMILES for 1-fluoro-4-nitrobenzene;4-nitro-N-(2-propan-2-yloxyethyl)aniline;2-propan-2-yloxyethanamine;4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine;dihydrochloride is CC(C)OCCN.CC(C)OCCNc1ccc(N)cc1.CC(C)OCCNc1ccc([N+](=O)[O-])cc1.Cl.Cl.O=[N+]([O-])c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-nitrobenzene;4-nitro-N-(2-propan-2-yloxyethyl)aniline;2-propan-2-yloxyethanamine;4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine;dihydrochloride?
The InChIKey is WQKCPOUVZIGXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3.C11H18N2O.C6H4FNO2.C5H13NO.2ClH/c1-9(2)16-8-7-12-10-3-5-11(6-4-10)13(14)15;1-9(2)14-8-7-13-11-5-3-10(12)4-6-11;7-5-1-3-6(4-2-5)8(9)10;1-5(2)7-4-3-6;;/h3-6,9,12H,7-8H2,1-2H3;3-6,9,13H,7-8,12H2,1-2H3;1-4H;5H,3-4,6H2,1-2H3;2*1H.
What are the key properties of 1-fluoro-4-nitrobenzene;4-nitro-N-(2-propan-2-yloxyethyl)aniline;2-propan-2-yloxyethanamine;4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine;dihydrochloride?
1-fluoro-4-nitrobenzene;4-nitro-N-(2-propan-2-yloxyethyl)aniline;2-propan-2-yloxyethanamine;4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine;dihydrochloride has a molecular weight of 735.73 g/mol, XLogP of 7.49, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-nitrobenzene;4-nitro-N-(2-propan-2-yloxyethyl)aniline;2-propan-2-yloxyethanamine;4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine;dihydrochloride is sourced from PubChem (CID 159370928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).