2-hexyl-1-(2,3,3-trimethylheptan-2-yl)guanidine

C17H37N3 — CID 141123572

IUPAC2-hexyl-1-(2,3,3-trimethylheptan-2-yl)guanidine
SMILESCCCCCC/N=C(\N)NC(C)(C)C(C)(C)CCCC
InChIInChI=1S/C17H37N3/c1-7-9-11-12-14-19-15(18)20-17(5,6)16(3,4)13-10-8-2/h7-14H2,1-6H3,(H3,18,19,20)
InChIKeyNVUPMFUATGEXST-UHFFFAOYSA-N
MW283.50 g/mol
LogP4.47
Rot. Bonds10

About 2-hexyl-1-(2,3,3-trimethylheptan-2-yl)guanidine

2-hexyl-1-(2,3,3-trimethylheptan-2-yl)guanidine (PubChem CID 141123572) has the molecular formula C17H37N3 and a molecular weight of 283.50 g/mol. Its IUPAC name is 2-hexyl-1-(2,3,3-trimethylheptan-2-yl)guanidine.

Molecular Properties

Compound Name2-hexyl-1-(2,3,3-trimethylheptan-2-yl)guanidine
PubChem CID141123572
Molecular FormulaC17H37N3
Molecular Weight283.50 g/mol
Exact Mass283.30
IUPAC Name2-hexyl-1-(2,3,3-trimethylheptan-2-yl)guanidine
SMILESCCCCCC/N=C(\N)NC(C)(C)C(C)(C)CCCC
InChIInChI=1S/C17H37N3/c1-7-9-11-12-14-19-15(18)20-17(5,6)16(3,4)13-10-8-2/h7-14H2,1-6H3,(H3,18,19,20)
InChIKeyNVUPMFUATGEXST-UHFFFAOYSA-N
XLogP4.47
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.50
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

Analyze 2-hexyl-1-(2,3,3-trimethylheptan-2-yl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[N'-[8-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]octyl]carbamimidoyl]-2-hexylguanidine
CID 90672033
1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine
CID 90672025
1-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-propylguanidine
CID 106190240
1-ethyl-2-nonylguanidine
CID 111034740
(N'-hexylcarbamimidoyl)urea
CID 87601330
2-nonyl-1-propan-2-ylguanidine
CID 111034727
1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine
CID 134103287
1-butyl-2-(5,5-dimethylhexyl)guanidine
CID 111101409
2-hexyl-1-(2-methylsulfanylethyl)guanidine
CID 111030352
2-dodecyl-1-phenylguanidine
CID 101076594
[N'-[4-(2-methylheptan-2-ylsulfanyl)butyl]carbamimidoyl]urea
CID 54572137
ethyl N'-hexylcarbamimidothioate
CID 154136436

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-(2,3,3-trimethylheptan-2-yl)guanidine?
The IUPAC name of 2-hexyl-1-(2,3,3-trimethylheptan-2-yl)guanidine (CID 141123572) is 2-hexyl-1-(2,3,3-trimethylheptan-2-yl)guanidine.
What is the SMILES notation for 2-hexyl-1-(2,3,3-trimethylheptan-2-yl)guanidine?
The canonical SMILES for 2-hexyl-1-(2,3,3-trimethylheptan-2-yl)guanidine is CCCCCC/N=C(\N)NC(C)(C)C(C)(C)CCCC.
What is the InChIKey of 2-hexyl-1-(2,3,3-trimethylheptan-2-yl)guanidine?
The InChIKey is NVUPMFUATGEXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3/c1-7-9-11-12-14-19-15(18)20-17(5,6)16(3,4)13-10-8-2/h7-14H2,1-6H3,(H3,18,19,20).
What are the key properties of 2-hexyl-1-(2,3,3-trimethylheptan-2-yl)guanidine?
2-hexyl-1-(2,3,3-trimethylheptan-2-yl)guanidine has a molecular weight of 283.50 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-(2,3,3-trimethylheptan-2-yl)guanidine is sourced from PubChem (CID 141123572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).