1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine

C12H20N2O — CID 62985550

IUPAC1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine
SMILESCOCCCN(C)c1ccc(N)cc1C
InChIInChI=1S/C12H20N2O/c1-10-9-11(13)5-6-12(10)14(2)7-4-8-15-3/h5-6,9H,4,7-8,13H2,1-3H3
InChIKeyGPAZIMZCOAOOTN-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.05
Rot. Bonds5

About 1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine

1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine (PubChem CID 62985550) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine
PubChem CID62985550
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine
SMILESCOCCCN(C)c1ccc(N)cc1C
InChIInChI=1S/C12H20N2O/c1-10-9-11(13)5-6-12(10)14(2)7-4-8-15-3/h5-6,9H,4,7-8,13H2,1-3H3
InChIKeyGPAZIMZCOAOOTN-UHFFFAOYSA-N
XLogP2.05
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine (CID 62985550) is 1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine is COCCCN(C)c1ccc(N)cc1C.
What is the InChIKey of 1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine?
The InChIKey is GPAZIMZCOAOOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-10-9-11(13)5-6-12(10)14(2)7-4-8-15-3/h5-6,9H,4,7-8,13H2,1-3H3.
What are the key properties of 1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine?
1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine has a molecular weight of 208.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 62985550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).