N'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine

C21H21ClN2O — CID 54805636

IUPACN'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
SMILESCc1c(Cl)cccc1NCCNc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H21ClN2O/c1-16-20(22)8-5-9-21(16)24-15-14-23-17-10-12-19(13-11-17)25-18-6-3-2-4-7-18/h2-13,23-24H,14-15H2,1H3
InChIKeySEPSKKGMMWCNMX-UHFFFAOYSA-N
MW352.87 g/mol
LogP5.96
Rot. Bonds7

About N'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine

N'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine (PubChem CID 54805636) has the molecular formula C21H21ClN2O and a molecular weight of 352.87 g/mol. Its IUPAC name is N'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
PubChem CID54805636
Molecular FormulaC21H21ClN2O
Molecular Weight352.87 g/mol
Exact Mass352.13
IUPAC NameN'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
SMILESCc1c(Cl)cccc1NCCNc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H21ClN2O/c1-16-20(22)8-5-9-21(16)24-15-14-23-17-10-12-19(13-11-17)25-18-6-3-2-4-7-18/h2-13,23-24H,14-15H2,1H3
InChIKeySEPSKKGMMWCNMX-UHFFFAOYSA-N
XLogP5.96
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.87
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-2-methylphenyl)-N-(4-ethoxyphenyl)ethane-1,2-diamine
CID 54805427
N'-(4-phenoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806748
N'-(2-fluorophenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
CID 54805518
N-(3-chloro-2-methylphenyl)-N'-(2-methoxyphenyl)ethane-1,2-diamine
CID 54807762
N-(4-phenoxyphenyl)-N'-(2-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54805438
N-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine
CID 54807475
N'-(2,3-dimethylphenyl)-N-(4-methoxyphenyl)ethane-1,2-diamine
CID 54805936
N-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine
CID 54807478
3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline
CID 54797152
N-butyl-4-phenoxyaniline
CID 4712110
N'-(2,3-dimethylphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54809939
N-(2-butoxyethyl)-3-chloro-2-methylaniline
CID 61482959

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine (CID 54805636) is N'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine is Cc1c(Cl)cccc1NCCNc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine?
The InChIKey is SEPSKKGMMWCNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O/c1-16-20(22)8-5-9-21(16)24-15-14-23-17-10-12-19(13-11-17)25-18-6-3-2-4-7-18/h2-13,23-24H,14-15H2,1H3.
What are the key properties of N'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine?
N'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine has a molecular weight of 352.87 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54805636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).