N'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine

C13H21ClN2O — CID 115195431

IUPACN'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine
SMILESCOc1cc(C)c(Cl)c(C)c1CCNCCN
InChIInChI=1S/C13H21ClN2O/c1-9-8-12(17-3)11(10(2)13(9)14)4-6-16-7-5-15/h8,16H,4-7,15H2,1-3H3
InChIKeyIORXWDFCZGYGBO-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.06
Rot. Bonds6

About N'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine

N'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine (PubChem CID 115195431) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is N'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine
PubChem CID115195431
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC NameN'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine
SMILESCOc1cc(C)c(Cl)c(C)c1CCNCCN
InChIInChI=1S/C13H21ClN2O/c1-9-8-12(17-3)11(10(2)13(9)14)4-6-16-7-5-15/h8,16H,4-7,15H2,1-3H3
InChIKeyIORXWDFCZGYGBO-UHFFFAOYSA-N
XLogP2.06
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.06
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

1-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethylamino]propan-2-ol
CID 112513727
N-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]methanesulfonamide
CID 110789568
4-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutan-2-ol
CID 82482793
3-(3-chloro-6-ethoxy-2,4-dimethylphenyl)propan-1-amine
CID 82265297
3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide
CID 83938122
N'-(3-chloro-6-methoxy-2,4-dimethylphenyl)butane-1,4-diamine
CID 115201004
4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)butan-1-amine
CID 83937899
1-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]-3-propan-2-ylurea
CID 110775927
ethyl N-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methyl]carbamate
CID 110782966
N-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine
CID 115215127
N'-[2-(2,4,6-trimethoxyphenyl)ethyl]propane-1,3-diamine
CID 115197367
3-(2-chloro-5,6-dimethoxy-3-methylphenyl)propan-1-amine
CID 117361455

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine (CID 115195431) is N'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine is COc1cc(C)c(Cl)c(C)c1CCNCCN.
What is the InChIKey of N'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine?
The InChIKey is IORXWDFCZGYGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-9-8-12(17-3)11(10(2)13(9)14)4-6-16-7-5-15/h8,16H,4-7,15H2,1-3H3.
What are the key properties of N'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine?
N'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine has a molecular weight of 256.78 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 115195431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).