2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine

C16H28N4 — CID 111542714

IUPAC2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine
SMILESCC(C)N(CCC/N=C(\N)Nc1ccccc1)C(C)C
InChIInChI=1S/C16H28N4/c1-13(2)20(14(3)4)12-8-11-18-16(17)19-15-9-6-5-7-10-15/h5-7,9-10,13-14H,8,11-12H2,1-4H3,(H3,17,18,19)
InChIKeyGILQCUJRKWXQCD-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.92
Rot. Bonds7

About 2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine

2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine (PubChem CID 111542714) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine
PubChem CID111542714
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine
SMILESCC(C)N(CCC/N=C(\N)Nc1ccccc1)C(C)C
InChIInChI=1S/C16H28N4/c1-13(2)20(14(3)4)12-8-11-18-16(17)19-15-9-6-5-7-10-15/h5-7,9-10,13-14H,8,11-12H2,1-4H3,(H3,17,18,19)
InChIKeyGILQCUJRKWXQCD-UHFFFAOYSA-N
XLogP2.92
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.92
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'}

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Related Compounds

2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine
CID 111821723
1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine
CID 111821765
2-(5-methylhexyl)-1-phenylguanidine;hydroiodide
CID 111456334
2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111821758
2-dodecyl-1-phenylguanidine
CID 101076594
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
1-phenyl-2-(3-phenylpropyl)guanidine
CID 62362092
2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111026259
2-(2-hydroxyethyl)-1-phenylguanidine
CID 57066728
1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine
CID 111026274
1-phenyl-2-(2-sulfanylethyl)guanidine
CID 27742
2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111035049

Frequently Asked Questions

What is the IUPAC name of 2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine?
The IUPAC name of 2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine (CID 111542714) is 2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine.
What is the SMILES notation for 2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine?
The canonical SMILES for 2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine is CC(C)N(CCC/N=C(\N)Nc1ccccc1)C(C)C.
What is the InChIKey of 2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine?
The InChIKey is GILQCUJRKWXQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-13(2)20(14(3)4)12-8-11-18-16(17)19-15-9-6-5-7-10-15/h5-7,9-10,13-14H,8,11-12H2,1-4H3,(H3,17,18,19).
What are the key properties of 2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine?
2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine has a molecular weight of 276.43 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine is sourced from PubChem (CID 111542714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).