1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine

C12H18ClN3 — CID 62531902

IUPAC1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1cccc(Cl)c1
InChIInChI=1S/C12H18ClN3/c1-12(2,3)16-11(14)15-8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H3,14,15,16)
InChIKeyXYWHNQUVWATXCP-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.54
Rot. Bonds2

About 1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine

1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine (PubChem CID 62531902) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine
PubChem CID62531902
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1cccc(Cl)c1
InChIInChI=1S/C12H18ClN3/c1-12(2,3)16-11(14)15-8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H3,14,15,16)
InChIKeyXYWHNQUVWATXCP-UHFFFAOYSA-N
XLogP2.54
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.54
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-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111044874
1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110912175
1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine
CID 62362866
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111024216
1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816320
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058799
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111024215
2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
2-[(3-chlorophenyl)methyl]guanidine;hydroiodide
CID 167747614
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058626
1-tert-butyl-2-[1-(3-chlorophenyl)ethyl]guanidine
CID 62363103

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine (CID 62531902) is 1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine is CC(C)(C)N/C(N)=N/Cc1cccc(Cl)c1.
What is the InChIKey of 1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine?
The InChIKey is XYWHNQUVWATXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-12(2,3)16-11(14)15-8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H3,14,15,16).
What are the key properties of 1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine?
1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine has a molecular weight of 239.75 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine is sourced from PubChem (CID 62531902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).