N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine

C16H18ClN3O2 — CID 17158001

IUPACN'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H18ClN3O2/c17-15-12-14(20(21)22)6-7-16(15)19-11-10-18-9-8-13-4-2-1-3-5-13/h1-7,12,18-19H,8-11H2
InChIKeyGGIOXLVMCNNHLF-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.49
Rot. Bonds8

About N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine

N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine (PubChem CID 17158001) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
PubChem CID17158001
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC NameN'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H18ClN3O2/c17-15-12-14(20(21)22)6-7-16(15)19-11-10-18-9-8-13-4-2-1-3-5-13/h1-7,12,18-19H,8-11H2
InChIKeyGGIOXLVMCNNHLF-UHFFFAOYSA-N
XLogP3.49
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.49
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'}

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Related Compounds

[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol
CID 133455289
N-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide
CID 2848176
2-chloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline
CID 31408601
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 17157962
N'-(2-chloro-4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 4717643
N'-(2-chloro-4-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292366
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 4717640
N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide
CID 561067
N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717635
N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17294099

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine?
The IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine (CID 17158001) is N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNCCc2ccccc2)c(Cl)c1.
What is the InChIKey of N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine?
The InChIKey is GGIOXLVMCNNHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c17-15-12-14(20(21)22)6-7-16(15)19-11-10-18-9-8-13-4-2-1-3-5-13/h1-7,12,18-19H,8-11H2.
What are the key properties of N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine?
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine has a molecular weight of 319.79 g/mol, XLogP of 3.49, 8 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-phenylethyl)ethane-1,2-diamine is sourced from PubChem (CID 17158001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).