3-N-[2-(1H-imidazol-5-yl)ethyl]-5-propan-2-yloxybenzene-1,3-diamine

C14H20N4O — CID 80734583

IUPAC3-N-[2-(1H-imidazol-5-yl)ethyl]-5-propan-2-yloxybenzene-1,3-diamine
SMILESCC(C)Oc1cc(N)cc(NCCc2cnc[nH]2)c1
InChIInChI=1S/C14H20N4O/c1-10(2)19-14-6-11(15)5-13(7-14)17-4-3-12-8-16-9-18-12/h5-10,17H,3-4,15H2,1-2H3,(H,16,18)
InChIKeySEURRHJZTRVTNH-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.43
Rot. Bonds6

About 3-N-[2-(1H-imidazol-5-yl)ethyl]-5-propan-2-yloxybenzene-1,3-diamine

3-N-[2-(1H-imidazol-5-yl)ethyl]-5-propan-2-yloxybenzene-1,3-diamine (PubChem CID 80734583) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-N-[2-(1H-imidazol-5-yl)ethyl]-5-propan-2-yloxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(1H-imidazol-5-yl)ethyl]-5-propan-2-yloxybenzene-1,3-diamine
PubChem CID80734583
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name3-N-[2-(1H-imidazol-5-yl)ethyl]-5-propan-2-yloxybenzene-1,3-diamine
SMILESCC(C)Oc1cc(N)cc(NCCc2cnc[nH]2)c1
InChIInChI=1S/C14H20N4O/c1-10(2)19-14-6-11(15)5-13(7-14)17-4-3-12-8-16-9-18-12/h5-10,17H,3-4,15H2,1-2H3,(H,16,18)
InChIKeySEURRHJZTRVTNH-UHFFFAOYSA-N
XLogP2.43
TPSA75.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine
CID 80735039
N-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
CID 80724118
2-[2-(3-amino-5-propan-2-yloxyanilino)ethoxy]ethanol
CID 80739762
N-[2-(3-amino-5-propan-2-yloxyanilino)ethyl]acetamide
CID 80730929
3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80726467
N-[2-(1H-imidazol-5-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine
CID 112638009
3-(3-amino-5-propan-2-yloxyanilino)-2,3-dimethylbutan-2-ol
CID 106183454
1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine
CID 65231042
3-N-[(4-methoxyphenyl)methyl]-5-propan-2-yloxybenzene-1,3-diamine
CID 80726923
3-N-(3,5-dimethylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721970
N-[2-(1H-imidazol-5-yl)ethyl]butan-2-amine
CID 65232249
3-N-(2-piperidin-1-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80739984

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(1H-imidazol-5-yl)ethyl]-5-propan-2-yloxybenzene-1,3-diamine?
The IUPAC name of 3-N-[2-(1H-imidazol-5-yl)ethyl]-5-propan-2-yloxybenzene-1,3-diamine (CID 80734583) is 3-N-[2-(1H-imidazol-5-yl)ethyl]-5-propan-2-yloxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-(1H-imidazol-5-yl)ethyl]-5-propan-2-yloxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-(1H-imidazol-5-yl)ethyl]-5-propan-2-yloxybenzene-1,3-diamine is CC(C)Oc1cc(N)cc(NCCc2cnc[nH]2)c1.
What is the InChIKey of 3-N-[2-(1H-imidazol-5-yl)ethyl]-5-propan-2-yloxybenzene-1,3-diamine?
The InChIKey is SEURRHJZTRVTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-10(2)19-14-6-11(15)5-13(7-14)17-4-3-12-8-16-9-18-12/h5-10,17H,3-4,15H2,1-2H3,(H,16,18).
What are the key properties of 3-N-[2-(1H-imidazol-5-yl)ethyl]-5-propan-2-yloxybenzene-1,3-diamine?
3-N-[2-(1H-imidazol-5-yl)ethyl]-5-propan-2-yloxybenzene-1,3-diamine has a molecular weight of 260.34 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(1H-imidazol-5-yl)ethyl]-5-propan-2-yloxybenzene-1,3-diamine is sourced from PubChem (CID 80734583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).