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

C17H30N4 — CID 111821723

IUPAC2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CCCN(C(C)C)C(C)C)c1
InChIInChI=1S/C17H30N4/c1-13(2)21(14(3)4)11-7-10-19-17(18)20-16-9-6-8-15(5)12-16/h6,8-9,12-14H,7,10-11H2,1-5H3,(H3,18,19,20)
InChIKeyRRDBQEGVTMQZFX-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.23
Rot. Bonds7

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

2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine (PubChem CID 111821723) has the molecular formula C17H30N4 and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine
PubChem CID111821723
Molecular FormulaC17H30N4
Molecular Weight290.45 g/mol
Exact Mass290.25
IUPAC Name2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CCCN(C(C)C)C(C)C)c1
InChIInChI=1S/C17H30N4/c1-13(2)21(14(3)4)11-7-10-19-17(18)20-16-9-6-8-15(5)12-16/h6,8-9,12-14H,7,10-11H2,1-5H3,(H3,18,19,20)
InChIKeyRRDBQEGVTMQZFX-UHFFFAOYSA-N
XLogP3.23
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.23
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

1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine
CID 111821765
2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine
CID 111542714
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111096387
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine
CID 111026274
1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111066442
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111066540
2-[2-[butyl(methyl)amino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111802291
2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111026259
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869

Frequently Asked Questions

What is the IUPAC name of 2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine (CID 111821723) is 2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/CCCN(C(C)C)C(C)C)c1.
What is the InChIKey of 2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine?
The InChIKey is RRDBQEGVTMQZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4/c1-13(2)21(14(3)4)11-7-10-19-17(18)20-16-9-6-8-15(5)12-16/h6,8-9,12-14H,7,10-11H2,1-5H3,(H3,18,19,20).
What are the key properties of 2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine?
2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine has a molecular weight of 290.45 g/mol, XLogP of 3.23, 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-(3-methylphenyl)guanidine is sourced from PubChem (CID 111821723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).