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

C17H20ClN3O2 — CID 17158003

IUPACN'-(2-chloro-4-nitrophenyl)-N-(2-phenylpropyl)ethane-1,2-diamine
SMILESCC(CNCCNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C17H20ClN3O2/c1-13(14-5-3-2-4-6-14)12-19-9-10-20-17-8-7-15(21(22)23)11-16(17)18/h2-8,11,13,19-20H,9-10,12H2,1H3
InChIKeyDPOJQVBDWXKFOI-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.05
Rot. Bonds8

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

N'-(2-chloro-4-nitrophenyl)-N-(2-phenylpropyl)ethane-1,2-diamine (PubChem CID 17158003) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is N'-(2-chloro-4-nitrophenyl)-N-(2-phenylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-chloro-4-nitrophenyl)-N-(2-phenylpropyl)ethane-1,2-diamine
PubChem CID17158003
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC NameN'-(2-chloro-4-nitrophenyl)-N-(2-phenylpropyl)ethane-1,2-diamine
SMILESCC(CNCCNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C17H20ClN3O2/c1-13(14-5-3-2-4-6-14)12-19-9-10-20-17-8-7-15(21(22)23)11-16(17)18/h2-8,11,13,19-20H,9-10,12H2,1H3
InChIKeyDPOJQVBDWXKFOI-UHFFFAOYSA-N
XLogP4.05
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-(2-phenylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-(2-phenylpropyl)ethane-1,2-diamine (CID 17158003) is N'-(2-chloro-4-nitrophenyl)-N-(2-phenylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(2-chloro-4-nitrophenyl)-N-(2-phenylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-(2-chloro-4-nitrophenyl)-N-(2-phenylpropyl)ethane-1,2-diamine is CC(CNCCNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of N'-(2-chloro-4-nitrophenyl)-N-(2-phenylpropyl)ethane-1,2-diamine?
The InChIKey is DPOJQVBDWXKFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-13(14-5-3-2-4-6-14)12-19-9-10-20-17-8-7-15(21(22)23)11-16(17)18/h2-8,11,13,19-20H,9-10,12H2,1H3.
What are the key properties of N'-(2-chloro-4-nitrophenyl)-N-(2-phenylpropyl)ethane-1,2-diamine?
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylpropyl)ethane-1,2-diamine has a molecular weight of 333.82 g/mol, XLogP of 4.05, 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-phenylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 17158003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).