1-tert-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

C16H26IN3 — CID 110967063

IUPAC1-tert-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2)CC1)NC(C)(C)C.I
InChIInChI=1S/C16H25N3.HI/c1-15(2,3)19-14(17-4)18-12-16(10-11-16)13-8-6-5-7-9-13;/h5-9H,10-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyQPOCULAOHNPWEQ-UHFFFAOYSA-N
MW387.31 g/mol
LogP3.30
Rot. Bonds3

About 1-tert-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

1-tert-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 110967063) has the molecular formula C16H26IN3 and a molecular weight of 387.31 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID110967063
Molecular FormulaC16H26IN3
Molecular Weight387.31 g/mol
Exact Mass387.12
IUPAC Name1-tert-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2)CC1)NC(C)(C)C.I
InChIInChI=1S/C16H25N3.HI/c1-15(2,3)19-14(17-4)18-12-16(10-11-16)13-8-6-5-7-9-13;/h5-9H,10-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyQPOCULAOHNPWEQ-UHFFFAOYSA-N
XLogP3.30
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 53.30
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 110967064
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
1-(2-methoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 75532561
1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111149436
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111265852
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855857
1-[2-(diethylamino)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856153
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856173
1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110964548
1-cyclohexyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 75532682
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970928

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 110967063) is 1-tert-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is C/N=C(/NCC1(c2ccccc2)CC1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is QPOCULAOHNPWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3.HI/c1-15(2,3)19-14(17-4)18-12-16(10-11-16)13-8-6-5-7-9-13;/h5-9H,10-12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-tert-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
1-tert-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 387.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110967063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).