1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine

C12H17ClFNO — CID 170890061

IUPAC1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine
SMILESCCOc1c(F)cc(CC(N)CC)cc1Cl
InChIInChI=1S/C12H17ClFNO/c1-3-9(15)5-8-6-10(13)12(16-4-2)11(14)7-8/h6-7,9H,3-5,15H2,1-2H3
InChIKeyDUOLGRFYXAGTNL-UHFFFAOYSA-N
MW245.72 g/mol
LogP3.16
Rot. Bonds5

About 1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine

1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine (PubChem CID 170890061) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine
PubChem CID170890061
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine
SMILESCCOc1c(F)cc(CC(N)CC)cc1Cl
InChIInChI=1S/C12H17ClFNO/c1-3-9(15)5-8-6-10(13)12(16-4-2)11(14)7-8/h6-7,9H,3-5,15H2,1-2H3
InChIKeyDUOLGRFYXAGTNL-UHFFFAOYSA-N
XLogP3.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-ethoxyethoxy)-3,5-difluorophenyl]butan-2-amine
CID 79887772
1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine
CID 79887693
1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine
CID 79888080
1-(4-butan-2-yloxy-3,5-difluorophenyl)butan-2-amine
CID 79887538
1-(3-chloro-4-fluorophenyl)butan-2-amine
CID 79020957
1-(4-ethoxy-3,5-difluorophenyl)propan-2-amine;hydrochloride
CID 170894171
2-amino-3-(3-chloro-5-fluoro-4-methoxyphenyl)propan-1-ol;hydrochloride
CID 170893643
1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine
CID 79887773
1-[3-chloro-2-ethoxy-5-(ethoxymethyl)phenyl]butan-2-amine;hydrochloride
CID 170890050
1-(4-ethoxy-3,5-dimethoxyphenyl)butan-2-amine
CID 60907779
1-(5-chloro-4-ethoxy-2,3-dimethylphenyl)butan-2-amine
CID 170890049
1-(3-chloro-5-fluoro-4-methoxyphenyl)propan-2-amine
CID 117310361

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine?
The IUPAC name of 1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine (CID 170890061) is 1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine?
The canonical SMILES for 1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine is CCOc1c(F)cc(CC(N)CC)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine?
The InChIKey is DUOLGRFYXAGTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-3-9(15)5-8-6-10(13)12(16-4-2)11(14)7-8/h6-7,9H,3-5,15H2,1-2H3.
What are the key properties of 1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine?
1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine has a molecular weight of 245.72 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine is sourced from PubChem (CID 170890061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).