1-butan-2-yl-2-methyl-3-prop-2-ynylguanidine

C9H17N3 — CID 130667378

IUPAC1-butan-2-yl-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NC(C)CC
InChIInChI=1S/C9H17N3/c1-5-7-11-9(10-4)12-8(3)6-2/h1,8H,6-7H2,2-4H3,(H2,10,11,12)
InChIKeyOIBUJVZAVBPDMU-UHFFFAOYSA-N
MW167.26 g/mol
LogP0.58
Rot. Bonds3

About 1-butan-2-yl-2-methyl-3-prop-2-ynylguanidine

1-butan-2-yl-2-methyl-3-prop-2-ynylguanidine (PubChem CID 130667378) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-prop-2-ynylguanidine
PubChem CID130667378
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name1-butan-2-yl-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NC(C)CC
InChIInChI=1S/C9H17N3/c1-5-7-11-9(10-4)12-8(3)6-2/h1,8H,6-7H2,2-4H3,(H2,10,11,12)
InChIKeyOIBUJVZAVBPDMU-UHFFFAOYSA-N
XLogP0.58
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.58
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-3-hexyl-2-methylguanidine
CID 110944622
2-methyl-1-(1-phenylethyl)-3-prop-2-ynylguanidine
CID 110949098
1-butan-2-yl-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 110943728
1-butan-2-yl-3-[3-(dipropylamino)propyl]-2-methylguanidine;hydroiodide
CID 110946325
1-butan-2-yl-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 110946213
1-butan-2-yl-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine
CID 110946050
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136921688
1-butan-2-yl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 110943648
1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine
CID 110944688
1-butan-2-yl-3-[2-[cyclopropyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 110945531
1-butan-2-yl-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 110944263
propan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide
CID 110944771

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-3-prop-2-ynylguanidine?
The IUPAC name of 1-butan-2-yl-2-methyl-3-prop-2-ynylguanidine (CID 130667378) is 1-butan-2-yl-2-methyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-prop-2-ynylguanidine?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-prop-2-ynylguanidine is C#CCN/C(=N\C)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-prop-2-ynylguanidine?
The InChIKey is OIBUJVZAVBPDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-5-7-11-9(10-4)12-8(3)6-2/h1,8H,6-7H2,2-4H3,(H2,10,11,12).
What are the key properties of 1-butan-2-yl-2-methyl-3-prop-2-ynylguanidine?
1-butan-2-yl-2-methyl-3-prop-2-ynylguanidine has a molecular weight of 167.26 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 130667378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).