1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine

C13H23N3O2 — CID 114126972

IUPAC1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine
SMILESCOc1ccc(NCCOCCN(C)C)c(N)c1
InChIInChI=1S/C13H23N3O2/c1-16(2)7-9-18-8-6-15-13-5-4-11(17-3)10-12(13)14/h4-5,10,15H,6-9,14H2,1-3H3
InChIKeyPXXZJOWGDOGVRV-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.27
Rot. Bonds8

About 1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine

1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine (PubChem CID 114126972) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine
PubChem CID114126972
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine
SMILESCOc1ccc(NCCOCCN(C)C)c(N)c1
InChIInChI=1S/C13H23N3O2/c1-16(2)7-9-18-8-6-15-13-5-4-11(17-3)10-12(13)14/h4-5,10,15H,6-9,14H2,1-3H3
InChIKeyPXXZJOWGDOGVRV-UHFFFAOYSA-N
XLogP1.27
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzene-1,2,4-triamine
CID 90053318
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline
CID 104705433
3-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione
CID 155599564
N-(2,4-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82084110
2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine
CID 114126977
2,4-dimethoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104561339
2-(2-amino-4-methoxyanilino)-N-methylethanesulfonamide
CID 106333993
N-(2,5-dimethoxyphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28575908
1-(2-amino-4-methoxyanilino)-4-methoxy-2-methylbutan-2-ol
CID 114164064
2-hydrazinyl-5-methoxyaniline
CID 119013430
N-(2-ethoxyethyl)-4-methoxy-2-methylaniline
CID 62872971
1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine
CID 69267318

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine?
The IUPAC name of 1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine (CID 114126972) is 1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine is COc1ccc(NCCOCCN(C)C)c(N)c1.
What is the InChIKey of 1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine?
The InChIKey is PXXZJOWGDOGVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-16(2)7-9-18-8-6-15-13-5-4-11(17-3)10-12(13)14/h4-5,10,15H,6-9,14H2,1-3H3.
What are the key properties of 1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine?
1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine has a molecular weight of 253.35 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine is sourced from PubChem (CID 114126972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).