3-amino-1,1-bis(2-methylpropyl)-2-phenylguanidine

C15H26N4 — CID 116513758

IUPAC3-amino-1,1-bis(2-methylpropyl)-2-phenylguanidine
SMILESCC(C)CN(CC(C)C)/C(=N/c1ccccc1)NN
InChIInChI=1S/C15H26N4/c1-12(2)10-19(11-13(3)4)15(18-16)17-14-8-6-5-7-9-14/h5-9,12-13H,10-11,16H2,1-4H3,(H,17,18)
InChIKeyDFKCIGUVJCFYRV-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.75
Rot. Bonds5

About 3-amino-1,1-bis(2-methylpropyl)-2-phenylguanidine

3-amino-1,1-bis(2-methylpropyl)-2-phenylguanidine (PubChem CID 116513758) has the molecular formula C15H26N4 and a molecular weight of 262.40 g/mol. Its IUPAC name is 3-amino-1,1-bis(2-methylpropyl)-2-phenylguanidine.

Molecular Properties

Compound Name3-amino-1,1-bis(2-methylpropyl)-2-phenylguanidine
PubChem CID116513758
Molecular FormulaC15H26N4
Molecular Weight262.40 g/mol
Exact Mass262.22
IUPAC Name3-amino-1,1-bis(2-methylpropyl)-2-phenylguanidine
SMILESCC(C)CN(CC(C)C)/C(=N/c1ccccc1)NN
InChIInChI=1S/C15H26N4/c1-12(2)10-19(11-13(3)4)15(18-16)17-14-8-6-5-7-9-14/h5-9,12-13H,10-11,16H2,1-4H3,(H,17,18)
InChIKeyDFKCIGUVJCFYRV-UHFFFAOYSA-N
XLogP2.75
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1,1-bis(2-methylpropyl)-2-phenylguanidine?
The IUPAC name of 3-amino-1,1-bis(2-methylpropyl)-2-phenylguanidine (CID 116513758) is 3-amino-1,1-bis(2-methylpropyl)-2-phenylguanidine.
What is the SMILES notation for 3-amino-1,1-bis(2-methylpropyl)-2-phenylguanidine?
The canonical SMILES for 3-amino-1,1-bis(2-methylpropyl)-2-phenylguanidine is CC(C)CN(CC(C)C)/C(=N/c1ccccc1)NN.
What is the InChIKey of 3-amino-1,1-bis(2-methylpropyl)-2-phenylguanidine?
The InChIKey is DFKCIGUVJCFYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4/c1-12(2)10-19(11-13(3)4)15(18-16)17-14-8-6-5-7-9-14/h5-9,12-13H,10-11,16H2,1-4H3,(H,17,18).
What are the key properties of 3-amino-1,1-bis(2-methylpropyl)-2-phenylguanidine?
3-amino-1,1-bis(2-methylpropyl)-2-phenylguanidine has a molecular weight of 262.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1-bis(2-methylpropyl)-2-phenylguanidine is sourced from PubChem (CID 116513758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).