N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine

C13H22N2O — CID 60894902

IUPACN'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine
SMILESCOc1ccc(C)cc1CNCCCCN
InChIInChI=1S/C13H22N2O/c1-11-5-6-13(16-2)12(9-11)10-15-8-4-3-7-14/h5-6,9,15H,3-4,7-8,10,14H2,1-2H3
InChIKeyPJSOGUPWGPIGTB-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.83
Rot. Bonds7

About N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine

N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine (PubChem CID 60894902) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine
PubChem CID60894902
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine
SMILESCOc1ccc(C)cc1CNCCCCN
InChIInChI=1S/C13H22N2O/c1-11-5-6-13(16-2)12(9-11)10-15-8-4-3-7-14/h5-6,9,15H,3-4,7-8,10,14H2,1-2H3
InChIKeyPJSOGUPWGPIGTB-UHFFFAOYSA-N
XLogP1.83
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.83
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

3-methoxy-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 43406573
N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine
CID 115201190
N-[(2-methoxy-5-methylphenyl)methyl]-4-methylpentan-1-amine
CID 60744416
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831
N'-[(4,5-dimethoxy-2-methylphenyl)methyl]butane-1,4-diamine
CID 115201222
N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
CID 542258
3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 114171234
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 60663713
N'-[(4-methoxy-2,5-dimethylphenyl)methyl]butane-1,4-diamine
CID 115201196
N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine
CID 60895231
3-[(2-methoxy-5-methylphenyl)methylamino]propanamide
CID 43423932
N-[(2-methoxy-5-methylphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine
CID 46823346

Frequently Asked Questions

What is the IUPAC name of N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine (CID 60894902) is N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine is COc1ccc(C)cc1CNCCCCN.
What is the InChIKey of N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine?
The InChIKey is PJSOGUPWGPIGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-11-5-6-13(16-2)12(9-11)10-15-8-4-3-7-14/h5-6,9,15H,3-4,7-8,10,14H2,1-2H3.
What are the key properties of N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine?
N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine has a molecular weight of 222.33 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 60894902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).