2-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine

C15H22ClFN2O — CID 81159445

IUPAC2-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine
SMILESCOCCN1CCCCC(N)C1c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H22ClFN2O/c1-20-9-8-19-7-3-2-4-14(18)15(19)11-5-6-13(17)12(16)10-11/h5-6,10,14-15H,2-4,7-9,18H2,1H3
InChIKeyRUYDNAQVPKXNDG-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.98
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine

2-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine (PubChem CID 81159445) has the molecular formula C15H22ClFN2O and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine
PubChem CID81159445
Molecular FormulaC15H22ClFN2O
Molecular Weight300.81 g/mol
Exact Mass300.14
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine
SMILESCOCCN1CCCCC(N)C1c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H22ClFN2O/c1-20-9-8-19-7-3-2-4-14(18)15(19)11-5-6-13(17)12(16)10-11/h5-6,10,14-15H,2-4,7-9,18H2,1H3
InChIKeyRUYDNAQVPKXNDG-UHFFFAOYSA-N
XLogP2.98
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 95359042
2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine
CID 81159300
2-(3-chloro-2-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine
CID 114488972
1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine
CID 81159154
(2S,3R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 150837589
1-tert-butyl-2-(3-chloro-4-fluorophenyl)piperidin-3-amine
CID 81159903
1-ethyl-2-(3-fluoro-4-methoxyphenyl)azepan-3-amine
CID 65101028
2-(2-cyclopropylphenyl)-1-(2-methoxyethyl)azepan-3-amine
CID 79972652
(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-propylpyrrolidin-3-amine
CID 178196605
2-(3,5-difluorophenyl)-1-propylazepan-3-amine
CID 106534377
2-(5-chloro-2-fluorophenyl)-1-ethylazepan-3-amine
CID 114866715
1-ethyl-2-(3-fluoro-4-methoxyphenyl)piperidin-3-amine
CID 65101555

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine (CID 81159445) is 2-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine is COCCN1CCCCC(N)C1c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine?
The InChIKey is RUYDNAQVPKXNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2O/c1-20-9-8-19-7-3-2-4-14(18)15(19)11-5-6-13(17)12(16)10-11/h5-6,10,14-15H,2-4,7-9,18H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine?
2-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine has a molecular weight of 300.81 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine is sourced from PubChem (CID 81159445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).