(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine

C14H21ClFNO — CID 171234593

IUPAC(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine
SMILESCCOc1c(F)cc([C@@H](N)CCC(C)C)cc1Cl
InChIInChI=1S/C14H21ClFNO/c1-4-18-14-11(15)7-10(8-12(14)16)13(17)6-5-9(2)3/h7-9,13H,4-6,17H2,1-3H3/t13-/m0/s1
InChIKeyGDTCIIUOFZJEGM-ZDUSSCGKSA-N
MW273.78 g/mol
LogP4.31
Rot. Bonds6

About (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine

(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine (PubChem CID 171234593) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine
PubChem CID171234593
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine
SMILESCCOc1c(F)cc([C@@H](N)CCC(C)C)cc1Cl
InChIInChI=1S/C14H21ClFNO/c1-4-18-14-11(15)7-10(8-12(14)16)13(17)6-5-9(2)3/h7-9,13H,4-6,17H2,1-3H3/t13-/m0/s1
InChIKeyGDTCIIUOFZJEGM-ZDUSSCGKSA-N
XLogP4.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-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

(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine
CID 171313975
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234568
(1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride
CID 171265564
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine
CID 171234577
1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine
CID 171310503
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311983
(1S,2R)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol
CID 171271259
(1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine
CID 171225417
(2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171271254
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine
CID 171234575
1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine
CID 62601776
(3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251339

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine?
The IUPAC name of (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine (CID 171234593) is (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine.
What is the SMILES notation for (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine?
The canonical SMILES for (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine is CCOc1c(F)cc([C@@H](N)CCC(C)C)cc1Cl.
What is the InChIKey of (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine?
The InChIKey is GDTCIIUOFZJEGM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-4-18-14-11(15)7-10(8-12(14)16)13(17)6-5-9(2)3/h7-9,13H,4-6,17H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine?
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine has a molecular weight of 273.78 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine is sourced from PubChem (CID 171234593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).