2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)guanidine

C14H22ClFN4O — CID 134108664

IUPAC2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)guanidine
SMILESCC(C)(CN)C/N=C(\NCCO)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H22ClFN4O/c1-14(2,8-17)9-19-13(18-5-6-21)20-10-3-4-12(16)11(15)7-10/h3-4,7,21H,5-6,8-9,17H2,1-2H3,(H2,18,19,20)
InChIKeyXWNLGKKTYPDXBN-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.81
Rot. Bonds6

About 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)guanidine

2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)guanidine (PubChem CID 134108664) has the molecular formula C14H22ClFN4O and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)guanidine.

Molecular Properties

Compound Name2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)guanidine
PubChem CID134108664
Molecular FormulaC14H22ClFN4O
Molecular Weight316.81 g/mol
Exact Mass316.15
IUPAC Name2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)guanidine
SMILESCC(C)(CN)C/N=C(\NCCO)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H22ClFN4O/c1-14(2,8-17)9-19-13(18-5-6-21)20-10-3-4-12(16)11(15)7-10/h3-4,7,21H,5-6,8-9,17H2,1-2H3,(H2,18,19,20)
InChIKeyXWNLGKKTYPDXBN-UHFFFAOYSA-N
XLogP1.81
TPSA82.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-propan-2-ylguanidine
CID 134108655
N'-(3-amino-2,2-dimethylpropyl)-N-(3-chloro-4-fluorophenyl)morpholine-4-carboximidamide
CID 134108665
1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)urea
CID 47238015
N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxyethyl)oxamide
CID 7585032
1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea
CID 2804702
N'-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide
CID 90523603
2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol
CID 83108081
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-N-(3-chloro-4-fluorophenyl)-2-methylpropane-1,2-diamine
CID 83705089
1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine
CID 116511292
3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol
CID 83108551
2-[2-(3-chloro-4-fluorophenyl)hydrazinyl]ethanamine
CID 174466054

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)guanidine?
The IUPAC name of 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)guanidine (CID 134108664) is 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)guanidine.
What is the SMILES notation for 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)guanidine?
The canonical SMILES for 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)guanidine is CC(C)(CN)C/N=C(\NCCO)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)guanidine?
The InChIKey is XWNLGKKTYPDXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClFN4O/c1-14(2,8-17)9-19-13(18-5-6-21)20-10-3-4-12(16)11(15)7-10/h3-4,7,21H,5-6,8-9,17H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)guanidine?
2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)guanidine has a molecular weight of 316.81 g/mol, XLogP of 1.81, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)guanidine is sourced from PubChem (CID 134108664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).