2-[[2-(4-chlorophenyl)phenyl]methyl]-1-propan-2-ylguanidine

C17H20ClN3 — CID 111097033

IUPAC2-[[2-(4-chlorophenyl)phenyl]methyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/Cc1ccccc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3/c1-12(2)21-17(19)20-11-14-5-3-4-6-16(14)13-7-9-15(18)10-8-13/h3-10,12H,11H2,1-2H3,(H3,19,20,21)
InChIKeyOONXKMMMMCRKFR-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.82
Rot. Bonds4

About 2-[[2-(4-chlorophenyl)phenyl]methyl]-1-propan-2-ylguanidine

2-[[2-(4-chlorophenyl)phenyl]methyl]-1-propan-2-ylguanidine (PubChem CID 111097033) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)phenyl]methyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)phenyl]methyl]-1-propan-2-ylguanidine
PubChem CID111097033
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name2-[[2-(4-chlorophenyl)phenyl]methyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/Cc1ccccc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3/c1-12(2)21-17(19)20-11-14-5-3-4-6-16(14)13-7-9-15(18)10-8-13/h3-10,12H,11H2,1-2H3,(H3,19,20,21)
InChIKeyOONXKMMMMCRKFR-UHFFFAOYSA-N
XLogP3.82
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.82
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

ethyl 4-[[N'-[[2-(4-chlorophenyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111097043
2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111036655
(2R)-3-[2-(4-chlorophenyl)phenyl]-2-methylpropan-1-amine
CID 143948461
4-amino-N-[[2-(4-chlorophenyl)phenyl]methyl]pentanamide
CID 120562027
2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111090244
N-[[2-(4-chlorophenyl)phenyl]methyl]ethanamine
CID 54911635
2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-propan-2-ylguanidine
CID 111077965
1-chloro-4-[2-(2-methylbutyl)phenyl]benzene
CID 143786749
2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine
CID 111050722
2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111050721
1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine
CID 110919328
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111034522

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)phenyl]methyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[[2-(4-chlorophenyl)phenyl]methyl]-1-propan-2-ylguanidine (CID 111097033) is 2-[[2-(4-chlorophenyl)phenyl]methyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)phenyl]methyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[[2-(4-chlorophenyl)phenyl]methyl]-1-propan-2-ylguanidine is CC(C)N/C(N)=N/Cc1ccccc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)phenyl]methyl]-1-propan-2-ylguanidine?
The InChIKey is OONXKMMMMCRKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-12(2)21-17(19)20-11-14-5-3-4-6-16(14)13-7-9-15(18)10-8-13/h3-10,12H,11H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[[2-(4-chlorophenyl)phenyl]methyl]-1-propan-2-ylguanidine?
2-[[2-(4-chlorophenyl)phenyl]methyl]-1-propan-2-ylguanidine has a molecular weight of 301.82 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)phenyl]methyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 111097033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).