3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine

C13H18N4O — CID 80735039

IUPAC3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NCc2cnc[nH]2)c1
InChIInChI=1S/C13H18N4O/c1-2-3-18-13-5-10(14)4-11(6-13)16-8-12-7-15-9-17-12/h4-7,9,16H,2-3,8,14H2,1H3,(H,15,17)
InChIKeyYTAKHDQWSKSOKY-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.39
Rot. Bonds6

About 3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine

3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine (PubChem CID 80735039) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine
PubChem CID80735039
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NCc2cnc[nH]2)c1
InChIInChI=1S/C13H18N4O/c1-2-3-18-13-5-10(14)4-11(6-13)16-8-12-7-15-9-17-12/h4-7,9,16H,2-3,8,14H2,1H3,(H,15,17)
InChIKeyYTAKHDQWSKSOKY-UHFFFAOYSA-N
XLogP2.39
TPSA75.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine (CID 80735039) is 3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(NCc2cnc[nH]2)c1.
What is the InChIKey of 3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine?
The InChIKey is YTAKHDQWSKSOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-2-3-18-13-5-10(14)4-11(6-13)16-8-12-7-15-9-17-12/h4-7,9,16H,2-3,8,14H2,1H3,(H,15,17).
What are the key properties of 3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine?
3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine has a molecular weight of 246.31 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80735039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).