N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

C22H22ClN3O3 — CID 4717839

IUPACN-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNCc2cc(Cl)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C22H22ClN3O3/c23-19-6-11-22(29-16-17-4-2-1-3-5-17)18(14-19)15-24-12-13-25-20-7-9-21(10-8-20)26(27)28/h1-11,14,24-25H,12-13,15-16H2
InChIKeyAUWCXSLNZYGADM-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.03
Rot. Bonds10

About N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 4717839) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
PubChem CID4717839
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC NameN-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNCc2cc(Cl)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C22H22ClN3O3/c23-19-6-11-22(29-16-17-4-2-1-3-5-17)18(14-19)15-24-12-13-25-20-7-9-21(10-8-20)26(27)28/h1-11,14,24-25H,12-13,15-16H2
InChIKeyAUWCXSLNZYGADM-UHFFFAOYSA-N
XLogP5.03
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N'-(2-chloro-4-nitrophenyl)-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 4717718
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717790
N'-(2-chloro-4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 4717643
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-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4717644
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717777
N-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125870
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4724403
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291558
N-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717734
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethanamine
CID 4716552
N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 4720934

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (CID 4717839) is N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNCc2cc(Cl)ccc2OCc2ccccc2)cc1.
What is the InChIKey of N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is AUWCXSLNZYGADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-19-6-11-22(29-16-17-4-2-1-3-5-17)18(14-19)15-24-12-13-25-20-7-9-21(10-8-20)26(27)28/h1-11,14,24-25H,12-13,15-16H2.
What are the key properties of N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 411.89 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 4717839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).