N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride

C15H16Cl2FN3O2 — CID 17294099

IUPACN'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(NCCNCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C15H15ClFN3O2.ClH/c16-13-9-12(20(21)22)5-6-15(13)19-8-7-18-10-11-3-1-2-4-14(11)17;/h1-6,9,18-19H,7-8,10H2;1H
InChIKeyRDSRJMDBPGTWBU-UHFFFAOYSA-N
MW360.22 g/mol
LogP4.01
Rot. Bonds7

About N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride

N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 17294099) has the molecular formula C15H16Cl2FN3O2 and a molecular weight of 360.22 g/mol. Its IUPAC name is N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
PubChem CID17294099
Molecular FormulaC15H16Cl2FN3O2
Molecular Weight360.22 g/mol
Exact Mass359.06
IUPAC NameN'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(NCCNCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C15H15ClFN3O2.ClH/c16-13-9-12(20(21)22)5-6-15(13)19-8-7-18-10-11-3-1-2-4-14(11)17;/h1-6,9,18-19H,7-8,10H2;1H
InChIKeyRDSRJMDBPGTWBU-UHFFFAOYSA-N
XLogP4.01
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride 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

N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292449
N'-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292360
N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine
CID 4722307
N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4717644
N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 43462250
N'-(2-chloro-4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 4717643
N'-(2-chloro-4-nitrophenyl)-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 4717718
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline
CID 43686219
N'-(2-chloro-4-nitrophenyl)-N-[(3,5-dichloro-2-methoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17294090
N-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717734
N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717635

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride (CID 17294099) is N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride is Cl.O=[N+]([O-])c1ccc(NCCNCc2ccccc2F)c(Cl)c1.
What is the InChIKey of N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is RDSRJMDBPGTWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O2.ClH/c16-13-9-12(20(21)22)5-6-15(13)19-8-7-18-10-11-3-1-2-4-14(11)17;/h1-6,9,18-19H,7-8,10H2;1H.
What are the key properties of N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride?
N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 360.22 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17294099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).