2-(2-tert-butyl-4,4-dimethylpentyl)guanidine

C12H27N3 — CID 90242870

IUPAC2-(2-tert-butyl-4,4-dimethylpentyl)guanidine
SMILESCC(C)(C)CC(CN=C(N)N)C(C)(C)C
InChIInChI=1S/C12H27N3/c1-11(2,3)7-9(12(4,5)6)8-15-10(13)14/h9H,7-8H2,1-6H3,(H4,13,14,15)
InChIKeyBNKIUFYCVFNFAJ-UHFFFAOYSA-N
MW213.37 g/mol
LogP2.36
Rot. Bonds3

About 2-(2-tert-butyl-4,4-dimethylpentyl)guanidine

2-(2-tert-butyl-4,4-dimethylpentyl)guanidine (PubChem CID 90242870) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is 2-(2-tert-butyl-4,4-dimethylpentyl)guanidine.

Molecular Properties

Compound Name2-(2-tert-butyl-4,4-dimethylpentyl)guanidine
PubChem CID90242870
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC Name2-(2-tert-butyl-4,4-dimethylpentyl)guanidine
SMILESCC(C)(C)CC(CN=C(N)N)C(C)(C)C
InChIInChI=1S/C12H27N3/c1-11(2,3)7-9(12(4,5)6)8-15-10(13)14/h9H,7-8H2,1-6H3,(H4,13,14,15)
InChIKeyBNKIUFYCVFNFAJ-UHFFFAOYSA-N
XLogP2.36
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-Ethylhexyl)biguanide hydrochloride
CID 11970420
1-(2-Ethylhexyl)biguanide
CID 11970421
(2-Ethylhexyl)guanidine monohydrochloride
CID 3015407
Unii-968M8wfc7B
CID 92039665
2-(2-Ethylhexyl)guanidine
CID 3015408
4-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 18428517
2-(5-Methyl-4-propan-2-ylhexyl)guanidine
CID 18721936
3-Butan-2-yl-3-methyl-2,4-dihydropyrrol-5-amine
CID 18983423
2-(6-Methyl-5-propan-2-ylheptyl)guanidine
CID 20683746
2-(5-Methylhexyl)guanidine
CID 20683747
2-(4,4-Dimethylpentyl)guanidine
CID 22948664
2-(2,3-Diethylpentyl)guanidine
CID 54079464

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4,4-dimethylpentyl)guanidine?
The IUPAC name of 2-(2-tert-butyl-4,4-dimethylpentyl)guanidine (CID 90242870) is 2-(2-tert-butyl-4,4-dimethylpentyl)guanidine.
What is the SMILES notation for 2-(2-tert-butyl-4,4-dimethylpentyl)guanidine?
The canonical SMILES for 2-(2-tert-butyl-4,4-dimethylpentyl)guanidine is CC(C)(C)CC(CN=C(N)N)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butyl-4,4-dimethylpentyl)guanidine?
The InChIKey is BNKIUFYCVFNFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3/c1-11(2,3)7-9(12(4,5)6)8-15-10(13)14/h9H,7-8H2,1-6H3,(H4,13,14,15).
What are the key properties of 2-(2-tert-butyl-4,4-dimethylpentyl)guanidine?
2-(2-tert-butyl-4,4-dimethylpentyl)guanidine has a molecular weight of 213.37 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4,4-dimethylpentyl)guanidine is sourced from PubChem (CID 90242870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).