3-N-butyl-5-ethoxybenzene-1,3-diamine

C12H20N2O — CID 80722072

IUPAC3-N-butyl-5-ethoxybenzene-1,3-diamine
SMILESCCCCNc1cc(N)cc(OCC)c1
InChIInChI=1S/C12H20N2O/c1-3-5-6-14-11-7-10(13)8-12(9-11)15-4-2/h7-9,14H,3-6,13H2,1-2H3
InChIKeyLHGXFGPEHPFUQF-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.88
Rot. Bonds6

About 3-N-butyl-5-ethoxybenzene-1,3-diamine

3-N-butyl-5-ethoxybenzene-1,3-diamine (PubChem CID 80722072) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-N-butyl-5-ethoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-butyl-5-ethoxybenzene-1,3-diamine
PubChem CID80722072
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name3-N-butyl-5-ethoxybenzene-1,3-diamine
SMILESCCCCNc1cc(N)cc(OCC)c1
InChIInChI=1S/C12H20N2O/c1-3-5-6-14-11-7-10(13)8-12(9-11)15-4-2/h7-9,14H,3-6,13H2,1-2H3
InChIKeyLHGXFGPEHPFUQF-UHFFFAOYSA-N
XLogP2.88
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-N-butyl-5-ethoxybenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethoxy-3-N-[2-[ethyl(methyl)amino]ethyl]benzene-1,3-diamine
CID 80734963
3-N-(3-methoxypropyl)-5-propoxybenzene-1,3-diamine
CID 80721832
5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine
CID 80739747
5-(3-amino-5-propoxyanilino)pentan-2-ol
CID 106119873
3,5-diethoxyaniline
CID 22605063
5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine
CID 80738399
3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine
CID 80723108
5-ethoxy-3-N-(2-thiomorpholin-4-ylethyl)benzene-1,3-diamine
CID 106324907
5-ethoxy-3-N-(4-fluorophenyl)benzene-1,3-diamine
CID 80723582
5-ethoxy-3-N-[2-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80738968
5-propoxy-3-N-(3,3,3-trifluoropropyl)benzene-1,3-diamine
CID 80734994
2-(3-amino-5-ethoxyanilino)-N,N-dimethylacetamide
CID 80723754

Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-5-ethoxybenzene-1,3-diamine?
The IUPAC name of 3-N-butyl-5-ethoxybenzene-1,3-diamine (CID 80722072) is 3-N-butyl-5-ethoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-butyl-5-ethoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-butyl-5-ethoxybenzene-1,3-diamine is CCCCNc1cc(N)cc(OCC)c1.
What is the InChIKey of 3-N-butyl-5-ethoxybenzene-1,3-diamine?
The InChIKey is LHGXFGPEHPFUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-3-5-6-14-11-7-10(13)8-12(9-11)15-4-2/h7-9,14H,3-6,13H2,1-2H3.
What are the key properties of 3-N-butyl-5-ethoxybenzene-1,3-diamine?
3-N-butyl-5-ethoxybenzene-1,3-diamine has a molecular weight of 208.30 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-5-ethoxybenzene-1,3-diamine is sourced from PubChem (CID 80722072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).