2-[[3-(4-tert-butylphenyl)phenyl]methyl]guanidine

C18H23N3 — CID 71462731

IUPAC2-[[3-(4-tert-butylphenyl)phenyl]methyl]guanidine
SMILESCC(C)(C)c1ccc(-c2cccc(CN=C(N)N)c2)cc1
InChIInChI=1S/C18H23N3/c1-18(2,3)16-9-7-14(8-10-16)15-6-4-5-13(11-15)12-21-17(19)20/h4-11H,12H2,1-3H3,(H4,19,20,21)
InChIKeyIJMFAQGRFMHTGK-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.42
Rot. Bonds3

About 2-[[3-(4-tert-butylphenyl)phenyl]methyl]guanidine

2-[[3-(4-tert-butylphenyl)phenyl]methyl]guanidine (PubChem CID 71462731) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[[3-(4-tert-butylphenyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[3-(4-tert-butylphenyl)phenyl]methyl]guanidine
PubChem CID71462731
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name2-[[3-(4-tert-butylphenyl)phenyl]methyl]guanidine
SMILESCC(C)(C)c1ccc(-c2cccc(CN=C(N)N)c2)cc1
InChIInChI=1S/C18H23N3/c1-18(2,3)16-9-7-14(8-10-16)15-6-4-5-13(11-15)12-21-17(19)20/h4-11H,12H2,1-3H3,(H4,19,20,21)
InChIKeyIJMFAQGRFMHTGK-UHFFFAOYSA-N
XLogP3.42
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.42
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-{3'-Methyl-[1,1'-biphenyl]-4-yl}methanamine
CID 1393977
(1-Naphthylmethyl)guanidine
CID 22409
Guanidine, (p-methylbenzyl)-
CID 25884
2-[[4-[(E)-2-phenylethenyl]phenyl]methyl]guanidine
CID 10753259
N-(3,5-Dimethyl-benzyl)-4-trifluoromethyl-benzamidine
CID 44374616
[2-(3,5-Dimethylphenyl)-5-(2-methyloctan-2-yl)phenyl]methanamine
CID 44432000
2-(4-isobutylphenyl)-N-phenethylpropanimidamide hydrochloride
CID 24747590
(5,5'-ditert-butyl-2'-((dimethylamino)methyl)[1,1'-biphenyl]-2-yl)-N,N-dimethylmethanamine
CID 278497
[1,1'-Biphenyl]-4,4'-diyldimethanamine
CID 1394282
N-Benzyl-biphenyl-4-carboxamidine
CID 20706471
Guanidine, (m-methylbenzyl)-
CID 56204
N-((naphthalen-1-yl)methyl)guanidine hydrochloride
CID 54602734

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-tert-butylphenyl)phenyl]methyl]guanidine?
The IUPAC name of 2-[[3-(4-tert-butylphenyl)phenyl]methyl]guanidine (CID 71462731) is 2-[[3-(4-tert-butylphenyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[3-(4-tert-butylphenyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-[[3-(4-tert-butylphenyl)phenyl]methyl]guanidine is CC(C)(C)c1ccc(-c2cccc(CN=C(N)N)c2)cc1.
What is the InChIKey of 2-[[3-(4-tert-butylphenyl)phenyl]methyl]guanidine?
The InChIKey is IJMFAQGRFMHTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-18(2,3)16-9-7-14(8-10-16)15-6-4-5-13(11-15)12-21-17(19)20/h4-11H,12H2,1-3H3,(H4,19,20,21).
What are the key properties of 2-[[3-(4-tert-butylphenyl)phenyl]methyl]guanidine?
2-[[3-(4-tert-butylphenyl)phenyl]methyl]guanidine has a molecular weight of 281.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-tert-butylphenyl)phenyl]methyl]guanidine is sourced from PubChem (CID 71462731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).