N-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine

C17H21ClN2O2 — CID 54807475

IUPACN-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine
SMILESCOc1ccc(OC)c(NCCNc2cccc(Cl)c2C)c1
InChIInChI=1S/C17H21ClN2O2/c1-12-14(18)5-4-6-15(12)19-9-10-20-16-11-13(21-2)7-8-17(16)22-3/h4-8,11,19-20H,9-10H2,1-3H3
InChIKeyBVPBUXPDIIKMKM-UHFFFAOYSA-N
MW320.82 g/mol
LogP4.19
Rot. Bonds7

About N-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine

N-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine (PubChem CID 54807475) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine
PubChem CID54807475
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC NameN-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine
SMILESCOc1ccc(OC)c(NCCNc2cccc(Cl)c2C)c1
InChIInChI=1S/C17H21ClN2O2/c1-12-14(18)5-4-6-15(12)19-9-10-20-16-11-13(21-2)7-8-17(16)22-3/h4-8,11,19-20H,9-10H2,1-3H3
InChIKeyBVPBUXPDIIKMKM-UHFFFAOYSA-N
XLogP4.19
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)propanamide
CID 109038272
N-(3-chloro-2-methylphenyl)-N'-(2-methoxyphenyl)ethane-1,2-diamine
CID 54807762
N-(3-chlorophenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine
CID 54806452
3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline
CID 54797152
6-N-(3-chloro-2-methylphenyl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 112865872
N'-(2,5-dimethoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806144
N'-tert-butyl-N-(2,5-dimethoxyphenyl)ethane-1,2-diamine
CID 54807795
N'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
CID 54805636
N'-(3-chloro-2-methylphenyl)-N-(4-ethoxyphenyl)ethane-1,2-diamine
CID 54805427
N'-(2,5-dimethoxyphenyl)-N-(3-ethoxyphenyl)ethane-1,2-diamine
CID 54807830
2-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 9099219
N-(2,5-dimethoxyphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28575908

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine (CID 54807475) is N-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine is COc1ccc(OC)c(NCCNc2cccc(Cl)c2C)c1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine?
The InChIKey is BVPBUXPDIIKMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-12-14(18)5-4-6-15(12)19-9-10-20-16-11-13(21-2)7-8-17(16)22-3/h4-8,11,19-20H,9-10H2,1-3H3.
What are the key properties of N-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine?
N-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine has a molecular weight of 320.82 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54807475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).