N'-(3-chloro-6-methoxy-2,4-dimethylphenyl)butane-1,4-diamine

C13H21ClN2O — CID 115201004

IUPACN'-(3-chloro-6-methoxy-2,4-dimethylphenyl)butane-1,4-diamine
SMILESCOc1cc(C)c(Cl)c(C)c1NCCCCN
InChIInChI=1S/C13H21ClN2O/c1-9-8-11(17-3)13(10(2)12(9)14)16-7-5-4-6-15/h8,16H,4-7,15H2,1-3H3
InChIKeyOQPOBWBTPTUOKZ-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.12
Rot. Bonds6

About N'-(3-chloro-6-methoxy-2,4-dimethylphenyl)butane-1,4-diamine

N'-(3-chloro-6-methoxy-2,4-dimethylphenyl)butane-1,4-diamine (PubChem CID 115201004) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is N'-(3-chloro-6-methoxy-2,4-dimethylphenyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(3-chloro-6-methoxy-2,4-dimethylphenyl)butane-1,4-diamine
PubChem CID115201004
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC NameN'-(3-chloro-6-methoxy-2,4-dimethylphenyl)butane-1,4-diamine
SMILESCOc1cc(C)c(Cl)c(C)c1NCCCCN
InChIInChI=1S/C13H21ClN2O/c1-9-8-11(17-3)13(10(2)12(9)14)16-7-5-4-6-15/h8,16H,4-7,15H2,1-3H3
InChIKeyOQPOBWBTPTUOKZ-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-(3-chloro-6-methoxy-2,4-dimethylphenyl)butane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(3-chloro-6-methoxy-2,4-dimethylphenyl)-N-methylmethanediamine
CID 115226535
N'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine
CID 115195431
N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine
CID 82121102
N'-[(4,5-dimethoxy-2-methylphenyl)methyl]butane-1,4-diamine
CID 115201222
2-(3-chloro-6-methoxy-2,4-dimethylanilino)-N,N-dimethylacetamide
CID 96679162
3-(2-chloro-5,6-dimethoxy-3-methylphenyl)propan-1-amine
CID 117361455
N'-(4-tert-butyl-2,6-dimethylphenyl)butane-1,4-diamine
CID 115201007
4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)butan-1-amine
CID 83937899
4-(4-methoxy-2,3,6-trimethylanilino)butan-1-ol
CID 115217429
[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)cyclobutyl]methanamine
CID 116963562
N'-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,3-diamine
CID 98784035
N'-[(4-methoxy-2,5-dimethylphenyl)methyl]butane-1,4-diamine
CID 115201196

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-6-methoxy-2,4-dimethylphenyl)butane-1,4-diamine?
The IUPAC name of N'-(3-chloro-6-methoxy-2,4-dimethylphenyl)butane-1,4-diamine (CID 115201004) is N'-(3-chloro-6-methoxy-2,4-dimethylphenyl)butane-1,4-diamine.
What is the SMILES notation for N'-(3-chloro-6-methoxy-2,4-dimethylphenyl)butane-1,4-diamine?
The canonical SMILES for N'-(3-chloro-6-methoxy-2,4-dimethylphenyl)butane-1,4-diamine is COc1cc(C)c(Cl)c(C)c1NCCCCN.
What is the InChIKey of N'-(3-chloro-6-methoxy-2,4-dimethylphenyl)butane-1,4-diamine?
The InChIKey is OQPOBWBTPTUOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-9-8-11(17-3)13(10(2)12(9)14)16-7-5-4-6-15/h8,16H,4-7,15H2,1-3H3.
What are the key properties of N'-(3-chloro-6-methoxy-2,4-dimethylphenyl)butane-1,4-diamine?
N'-(3-chloro-6-methoxy-2,4-dimethylphenyl)butane-1,4-diamine has a molecular weight of 256.78 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-6-methoxy-2,4-dimethylphenyl)butane-1,4-diamine is sourced from PubChem (CID 115201004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).