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

C15H24BrN3 — CID 114904511

IUPAC4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1N(CCCCC)C(C)C
InChIInChI=1S/C15H24BrN3/c1-4-5-6-9-19(11(2)3)14-10-12(16)7-8-13(14)15(17)18/h7-8,10-11H,4-6,9H2,1-3H3,(H3,17,18)
InChIKeyOIIQBOGWGRGNAI-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.14
Rot. Bonds7

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

4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide (PubChem CID 114904511) has the molecular formula C15H24BrN3 and a molecular weight of 326.28 g/mol. Its IUPAC name is 4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide
PubChem CID114904511
Molecular FormulaC15H24BrN3
Molecular Weight326.28 g/mol
Exact Mass325.12
IUPAC Name4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1N(CCCCC)C(C)C
InChIInChI=1S/C15H24BrN3/c1-4-5-6-9-19(11(2)3)14-10-12(16)7-8-13(14)15(17)18/h7-8,10-11H,4-6,9H2,1-3H3,(H3,17,18)
InChIKeyOIIQBOGWGRGNAI-UHFFFAOYSA-N
XLogP4.14
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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

4-methoxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide
CID 81303776
4-bromo-2-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 114904389
5-bromo-2-(dibutylamino)benzenecarboximidamide
CID 114892850
4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
CID 114903982
4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide
CID 114902763
4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114903993
4-bromo-2-[cyclopropyl(2-methylpropyl)amino]benzenecarboximidamide
CID 114904512
5-bromo-2-[methyl(propyl)amino]benzenecarboximidamide
CID 114892861
3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide
CID 81294671
5-bromo-2-butoxybenzenecarboximidamide
CID 114893278
2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide
CID 62947689
4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide
CID 114904492

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide?
The IUPAC name of 4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide (CID 114904511) is 4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide?
The canonical SMILES for 4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Br)cc1N(CCCCC)C(C)C.
What is the InChIKey of 4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide?
The InChIKey is OIIQBOGWGRGNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3/c1-4-5-6-9-19(11(2)3)14-10-12(16)7-8-13(14)15(17)18/h7-8,10-11H,4-6,9H2,1-3H3,(H3,17,18).
What are the key properties of 4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide?
4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide has a molecular weight of 326.28 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 114904511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).