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

C17H21ClN2O — CID 54805427

IUPACN'-(3-chloro-2-methylphenyl)-N-(4-ethoxyphenyl)ethane-1,2-diamine
SMILESCCOc1ccc(NCCNc2cccc(Cl)c2C)cc1
InChIInChI=1S/C17H21ClN2O/c1-3-21-15-9-7-14(8-10-15)19-11-12-20-17-6-4-5-16(18)13(17)2/h4-10,19-20H,3,11-12H2,1-2H3
InChIKeyPITQNLREQBWOAN-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.57
Rot. Bonds7

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

N'-(3-chloro-2-methylphenyl)-N-(4-ethoxyphenyl)ethane-1,2-diamine (PubChem CID 54805427) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is N'-(3-chloro-2-methylphenyl)-N-(4-ethoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-chloro-2-methylphenyl)-N-(4-ethoxyphenyl)ethane-1,2-diamine
PubChem CID54805427
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC NameN'-(3-chloro-2-methylphenyl)-N-(4-ethoxyphenyl)ethane-1,2-diamine
SMILESCCOc1ccc(NCCNc2cccc(Cl)c2C)cc1
InChIInChI=1S/C17H21ClN2O/c1-3-21-15-9-7-14(8-10-15)19-11-12-20-17-6-4-5-16(18)13(17)2/h4-10,19-20H,3,11-12H2,1-2H3
InChIKeyPITQNLREQBWOAN-UHFFFAOYSA-N
XLogP4.57
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
CID 54805636
3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline
CID 54797152
4-N-(3-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112929892
N-(2-butoxyethyl)-3-chloro-2-methylaniline
CID 61482959
N-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine
CID 54807475
N-(3-chloro-2-methylphenyl)-N'-(2-methoxyphenyl)ethane-1,2-diamine
CID 54807762
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-2-methyl-N-octylaniline
CID 43129192
1-(3-chloro-2-methylphenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884299
N'-(4-ethoxyphenyl)-N-propylethane-1,2-diamine
CID 54805794
4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484014

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-2-methylphenyl)-N-(4-ethoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N'-(3-chloro-2-methylphenyl)-N-(4-ethoxyphenyl)ethane-1,2-diamine (CID 54805427) is N'-(3-chloro-2-methylphenyl)-N-(4-ethoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-chloro-2-methylphenyl)-N-(4-ethoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-chloro-2-methylphenyl)-N-(4-ethoxyphenyl)ethane-1,2-diamine is CCOc1ccc(NCCNc2cccc(Cl)c2C)cc1.
What is the InChIKey of N'-(3-chloro-2-methylphenyl)-N-(4-ethoxyphenyl)ethane-1,2-diamine?
The InChIKey is PITQNLREQBWOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-3-21-15-9-7-14(8-10-15)19-11-12-20-17-6-4-5-16(18)13(17)2/h4-10,19-20H,3,11-12H2,1-2H3.
What are the key properties of N'-(3-chloro-2-methylphenyl)-N-(4-ethoxyphenyl)ethane-1,2-diamine?
N'-(3-chloro-2-methylphenyl)-N-(4-ethoxyphenyl)ethane-1,2-diamine has a molecular weight of 304.82 g/mol, XLogP of 4.57, 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-ethoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54805427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).