N'-[(2-amino-5-methoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine

C13H23N3O — CID 115414152

IUPACN'-[(2-amino-5-methoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCOc1ccc(N)c(CN(C)CCN(C)C)c1
InChIInChI=1S/C13H23N3O/c1-15(2)7-8-16(3)10-11-9-12(17-4)5-6-13(11)14/h5-6,9H,7-8,10,14H2,1-4H3
InChIKeyFVDXEBBAVRBQMR-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.27
Rot. Bonds6

About N'-[(2-amino-5-methoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[(2-amino-5-methoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 115414152) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is N'-[(2-amino-5-methoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2-amino-5-methoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID115414152
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC NameN'-[(2-amino-5-methoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCOc1ccc(N)c(CN(C)CCN(C)C)c1
InChIInChI=1S/C13H23N3O/c1-15(2)7-8-16(3)10-11-9-12(17-4)5-6-13(11)14/h5-6,9H,7-8,10,14H2,1-4H3
InChIKeyFVDXEBBAVRBQMR-UHFFFAOYSA-N
XLogP1.27
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[ethyl(methyl)amino]methyl]-4-methoxyaniline
CID 115413765
4-methoxy-2-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline
CID 113305256
2-[(dimethylamino)methyl]-5-methoxyaniline
CID 53407611
4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 113305279
4-methoxy-2-[[methyl(propyl)amino]methyl]phenol
CID 82977818
4-methoxy-2-[[methyl(oxan-3-ylmethyl)amino]methyl]aniline
CID 115414154
5-methoxy-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 113305265
2-[(dimethylamino)methyl]-4-methoxyphenol
CID 12561113
2-[[2-(dimethylamino)ethyl-propylamino]methyl]-4-methoxyphenol
CID 82979025
2-[(2-ethenyl-5-methoxyphenyl)methyl-methylamino]ethanol
CID 15154905
2-[[2-ethoxyethyl(methyl)amino]methyl]-4-methoxyphenol
CID 82983680
2-[[cyclopropylmethyl(methyl)amino]methyl]-5-methoxyaniline
CID 115413829

Frequently Asked Questions

What is the IUPAC name of N'-[(2-amino-5-methoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[(2-amino-5-methoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine (CID 115414152) is N'-[(2-amino-5-methoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(2-amino-5-methoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[(2-amino-5-methoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine is COc1ccc(N)c(CN(C)CCN(C)C)c1.
What is the InChIKey of N'-[(2-amino-5-methoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is FVDXEBBAVRBQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-15(2)7-8-16(3)10-11-9-12(17-4)5-6-13(11)14/h5-6,9H,7-8,10,14H2,1-4H3.
What are the key properties of N'-[(2-amino-5-methoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[(2-amino-5-methoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 237.35 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-amino-5-methoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 115414152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).