N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine

C17H20FN3O3 — CID 23912116

IUPACN'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine
SMILESCOc1ccc(CN(CCN)Cc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20FN3O3/c1-24-17-7-4-14(10-16(17)21(22)23)12-20(9-8-19)11-13-2-5-15(18)6-3-13/h2-7,10H,8-9,11-12,19H2,1H3
InChIKeyWWAAWOUCCJUTSY-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.70
Rot. Bonds8

About N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine

N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine (PubChem CID 23912116) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine
PubChem CID23912116
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC NameN'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine
SMILESCOc1ccc(CN(CCN)Cc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20FN3O3/c1-24-17-7-4-14(10-16(17)21(22)23)12-20(9-8-19)11-13-2-5-15(18)6-3-13/h2-7,10H,8-9,11-12,19H2,1H3
InChIKeyWWAAWOUCCJUTSY-UHFFFAOYSA-N
XLogP2.70
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
CID 12642797
2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride
CID 53347640
N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23766334
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile
CID 54993014
N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928805
4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene
CID 29272743
2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide
CID 87015074
N-[(4-methoxy-3-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119912831
2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79129353
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355

Frequently Asked Questions

What is the IUPAC name of N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine (CID 23912116) is N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine is COc1ccc(CN(CCN)Cc2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine?
The InChIKey is WWAAWOUCCJUTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-24-17-7-4-14(10-16(17)21(22)23)12-20(9-8-19)11-13-2-5-15(18)6-3-13/h2-7,10H,8-9,11-12,19H2,1H3.
What are the key properties of N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine?
N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine has a molecular weight of 333.36 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 23912116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).