N-[2-(3-amino-4-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine

C13H23N3O — CID 82257408

IUPACN-[2-(3-amino-4-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
SMILESCOc1ccc(CCNCCN(C)C)cc1N
InChIInChI=1S/C13H23N3O/c1-16(2)9-8-15-7-6-11-4-5-13(17-3)12(14)10-11/h4-5,10,15H,6-9,14H2,1-3H3
InChIKeyBIMKROFIJSMDRM-UHFFFAOYSA-N
MW237.35 g/mol
LogP0.97
Rot. Bonds7

About N-[2-(3-amino-4-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine

N-[2-(3-amino-4-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 82257408) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is N-[2-(3-amino-4-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(3-amino-4-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID82257408
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC NameN-[2-(3-amino-4-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
SMILESCOc1ccc(CCNCCN(C)C)cc1N
InChIInChI=1S/C13H23N3O/c1-16(2)9-8-15-7-6-11-4-5-13(17-3)12(14)10-11/h4-5,10,15H,6-9,14H2,1-3H3
InChIKeyBIMKROFIJSMDRM-UHFFFAOYSA-N
XLogP0.97
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-amino-4-methoxyphenyl)ethylamino]ethanol
CID 82257349
4-[2-[2-(3-amino-4-methoxyphenyl)ethylamino]ethyl]phenol
CID 82257346
2-methoxy-5-[3-[2-(4-methoxyphenyl)ethylamino]propyl]aniline
CID 94759885
2-methoxy-5-[3-(3-methoxypropylamino)propyl]aniline
CID 82153268
2-ethoxy-5-[2-[2-(4-methoxyphenyl)ethylamino]ethyl]aniline
CID 95408677
5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline
CID 62886240
2-methoxy-5-[2-[methyl(2-pyridin-4-ylethyl)amino]ethyl]aniline
CID 82256061
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195380
N-[2-(3,4-diethoxyphenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 82097748
N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195398
5-[2-(3,4-dimethoxyphenyl)ethylamino]-N'-hydroxypentanimidamide
CID 77025166

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-amino-4-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[2-(3-amino-4-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine (CID 82257408) is N-[2-(3-amino-4-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[2-(3-amino-4-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[2-(3-amino-4-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine is COc1ccc(CCNCCN(C)C)cc1N.
What is the InChIKey of N-[2-(3-amino-4-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is BIMKROFIJSMDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-16(2)9-8-15-7-6-11-4-5-13(17-3)12(14)10-11/h4-5,10,15H,6-9,14H2,1-3H3.
What are the key properties of N-[2-(3-amino-4-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine?
N-[2-(3-amino-4-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 237.35 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-amino-4-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 82257408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).