4-methoxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide

C16H27N3O — CID 81303776

IUPAC4-methoxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OC)cc1N(CCCCC)C(C)C
InChIInChI=1S/C16H27N3O/c1-5-6-7-10-19(12(2)3)15-11-13(20-4)8-9-14(15)16(17)18/h8-9,11-12H,5-7,10H2,1-4H3,(H3,17,18)
InChIKeySIJMGNBFXSZLPJ-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.38
Rot. Bonds8

About 4-methoxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide

4-methoxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide (PubChem CID 81303776) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-methoxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-methoxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide
PubChem CID81303776
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name4-methoxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OC)cc1N(CCCCC)C(C)C
InChIInChI=1S/C16H27N3O/c1-5-6-7-10-19(12(2)3)15-11-13(20-4)8-9-14(15)16(17)18/h8-9,11-12H,5-7,10H2,1-4H3,(H3,17,18)
InChIKeySIJMGNBFXSZLPJ-UHFFFAOYSA-N
XLogP3.38
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide?
The IUPAC name of 4-methoxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide (CID 81303776) is 4-methoxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 4-methoxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide?
The canonical SMILES for 4-methoxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OC)cc1N(CCCCC)C(C)C.
What is the InChIKey of 4-methoxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide?
The InChIKey is SIJMGNBFXSZLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-6-7-10-19(12(2)3)15-11-13(20-4)8-9-14(15)16(17)18/h8-9,11-12H,5-7,10H2,1-4H3,(H3,17,18).
What are the key properties of 4-methoxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide?
4-methoxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide has a molecular weight of 277.41 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 81303776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).