1-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butane-1,3-diamine

C15H26N2O — CID 115199539

IUPAC1-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butane-1,3-diamine
SMILESCOc1ccc(CCNCCC(C)N)c(C)c1C
InChIInChI=1S/C15H26N2O/c1-11(16)7-9-17-10-8-14-5-6-15(18-4)13(3)12(14)2/h5-6,11,17H,7-10,16H2,1-4H3
InChIKeyIAFAPOAJMQVUIE-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.18
Rot. Bonds7

About 1-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butane-1,3-diamine

1-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butane-1,3-diamine (PubChem CID 115199539) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butane-1,3-diamine
PubChem CID115199539
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name1-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butane-1,3-diamine
SMILESCOc1ccc(CCNCCC(C)N)c(C)c1C
InChIInChI=1S/C15H26N2O/c1-11(16)7-9-17-10-8-14-5-6-15(18-4)13(3)12(14)2/h5-6,11,17H,7-10,16H2,1-4H3
InChIKeyIAFAPOAJMQVUIE-UHFFFAOYSA-N
XLogP2.18
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butane-1,3-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

2-[2-(4-methoxy-2,3-dimethylphenyl)ethylamino]ethanethiol
CID 115224240
1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine
CID 115199496
3-amino-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butanamide
CID 115154347
1-[2-(4-methoxy-2,3-dimethylphenyl)ethylamino]-2-methylpropan-2-ol
CID 98016298
3-[[2-(4-methoxy-2,3-dimethylphenyl)ethylamino]methyl]cyclobutan-1-amine
CID 115214290
1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]pentane-1,4-diamine
CID 115203997
1-N-(4-methoxy-2,3-dimethylphenyl)pentane-1,4-diamine
CID 115203598
4-[2-(2-methoxyphenyl)ethylamino]butan-2-ol
CID 106261294
1-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115136159
N'-[(4-methoxy-2,3-dimethylphenyl)methyl]-2-methylpropane-1,3-diamine
CID 115198523
2-[2-(4-methoxy-2,3-dimethylphenyl)ethylamino]-2-methylpropanoic acid
CID 115128091
1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]propane-1,2-diamine
CID 115196753

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butane-1,3-diamine?
The IUPAC name of 1-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butane-1,3-diamine (CID 115199539) is 1-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butane-1,3-diamine.
What is the SMILES notation for 1-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butane-1,3-diamine?
The canonical SMILES for 1-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butane-1,3-diamine is COc1ccc(CCNCCC(C)N)c(C)c1C.
What is the InChIKey of 1-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butane-1,3-diamine?
The InChIKey is IAFAPOAJMQVUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-11(16)7-9-17-10-8-14-5-6-15(18-4)13(3)12(14)2/h5-6,11,17H,7-10,16H2,1-4H3.
What are the key properties of 1-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butane-1,3-diamine?
1-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butane-1,3-diamine has a molecular weight of 250.39 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butane-1,3-diamine is sourced from PubChem (CID 115199539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).