3-amino-1,1-bis(3-methylbutyl)-2-propan-2-ylguanidine

C14H32N4 — CID 107871905

IUPAC3-amino-1,1-bis(3-methylbutyl)-2-propan-2-ylguanidine
SMILESCC(C)CCN(CCC(C)C)/C(=N\C(C)C)NN
InChIInChI=1S/C14H32N4/c1-11(2)7-9-18(10-8-12(3)4)14(17-15)16-13(5)6/h11-13H,7-10,15H2,1-6H3,(H,16,17)
InChIKeyJNMBBQCOBUSRLV-UHFFFAOYSA-N
MW256.44 g/mol
LogP2.61
Rot. Bonds7

About 3-amino-1,1-bis(3-methylbutyl)-2-propan-2-ylguanidine

3-amino-1,1-bis(3-methylbutyl)-2-propan-2-ylguanidine (PubChem CID 107871905) has the molecular formula C14H32N4 and a molecular weight of 256.44 g/mol. Its IUPAC name is 3-amino-1,1-bis(3-methylbutyl)-2-propan-2-ylguanidine.

Molecular Properties

Compound Name3-amino-1,1-bis(3-methylbutyl)-2-propan-2-ylguanidine
PubChem CID107871905
Molecular FormulaC14H32N4
Molecular Weight256.44 g/mol
Exact Mass256.26
IUPAC Name3-amino-1,1-bis(3-methylbutyl)-2-propan-2-ylguanidine
SMILESCC(C)CCN(CCC(C)C)/C(=N\C(C)C)NN
InChIInChI=1S/C14H32N4/c1-11(2)7-9-18(10-8-12(3)4)14(17-15)16-13(5)6/h11-13H,7-10,15H2,1-6H3,(H,16,17)
InChIKeyJNMBBQCOBUSRLV-UHFFFAOYSA-N
XLogP2.61
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 52.61
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(3-methylbutyl)-2-propan-2-ylguanidine?
The IUPAC name of 3-amino-1,1-bis(3-methylbutyl)-2-propan-2-ylguanidine (CID 107871905) is 3-amino-1,1-bis(3-methylbutyl)-2-propan-2-ylguanidine.
What is the SMILES notation for 3-amino-1,1-bis(3-methylbutyl)-2-propan-2-ylguanidine?
The canonical SMILES for 3-amino-1,1-bis(3-methylbutyl)-2-propan-2-ylguanidine is CC(C)CCN(CCC(C)C)/C(=N\C(C)C)NN.
What is the InChIKey of 3-amino-1,1-bis(3-methylbutyl)-2-propan-2-ylguanidine?
The InChIKey is JNMBBQCOBUSRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4/c1-11(2)7-9-18(10-8-12(3)4)14(17-15)16-13(5)6/h11-13H,7-10,15H2,1-6H3,(H,16,17).
What are the key properties of 3-amino-1,1-bis(3-methylbutyl)-2-propan-2-ylguanidine?
3-amino-1,1-bis(3-methylbutyl)-2-propan-2-ylguanidine has a molecular weight of 256.44 g/mol, XLogP of 2.61, 7 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(3-methylbutyl)-2-propan-2-ylguanidine is sourced from PubChem (CID 107871905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).