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

C13H20ClN3 — CID 62363103

IUPAC1-tert-butyl-2-[1-(3-chlorophenyl)ethyl]guanidine
SMILESCC(/N=C(\N)NC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C13H20ClN3/c1-9(10-6-5-7-11(14)8-10)16-12(15)17-13(2,3)4/h5-9H,1-4H3,(H3,15,16,17)
InChIKeyQYERDQPZFCIXEL-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.10
Rot. Bonds2

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

1-tert-butyl-2-[1-(3-chlorophenyl)ethyl]guanidine (PubChem CID 62363103) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 1-tert-butyl-2-[1-(3-chlorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[1-(3-chlorophenyl)ethyl]guanidine
PubChem CID62363103
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name1-tert-butyl-2-[1-(3-chlorophenyl)ethyl]guanidine
SMILESCC(/N=C(\N)NC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C13H20ClN3/c1-9(10-6-5-7-11(14)8-10)16-12(15)17-13(2,3)4/h5-9H,1-4H3,(H3,15,16,17)
InChIKeyQYERDQPZFCIXEL-UHFFFAOYSA-N
XLogP3.10
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 53.10
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

2-[1-(3-chlorophenyl)ethyl]-1-(diaminomethylidene)guanidine
CID 83036957
1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine
CID 62531902
1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111054522
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
2-amino-N-[1-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 61266625
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 113353557
[2-(tert-butylamino)-1-(3-chlorophenyl)-2-oxoethyl]carbamic acid
CID 69109296
(1S,2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-1-tritiopropan-1-ol
CID 91114712
1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine
CID 111043966
2-tert-butyl-4-N-[1-(3-chlorophenyl)ethyl]pyrimidine-4,6-diamine
CID 80961780
N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81366429
(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
CID 93312224

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[1-(3-chlorophenyl)ethyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[1-(3-chlorophenyl)ethyl]guanidine (CID 62363103) is 1-tert-butyl-2-[1-(3-chlorophenyl)ethyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[1-(3-chlorophenyl)ethyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[1-(3-chlorophenyl)ethyl]guanidine is CC(/N=C(\N)NC(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of 1-tert-butyl-2-[1-(3-chlorophenyl)ethyl]guanidine?
The InChIKey is QYERDQPZFCIXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-9(10-6-5-7-11(14)8-10)16-12(15)17-13(2,3)4/h5-9H,1-4H3,(H3,15,16,17).
What are the key properties of 1-tert-butyl-2-[1-(3-chlorophenyl)ethyl]guanidine?
1-tert-butyl-2-[1-(3-chlorophenyl)ethyl]guanidine has a molecular weight of 253.78 g/mol, XLogP of 3.10, 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-[1-(3-chlorophenyl)ethyl]guanidine is sourced from PubChem (CID 62363103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).