(1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine

C17H19ClFNO — CID 81367838

IUPAC(1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc([C@H](C)NC(C)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H19ClFNO/c1-11(13-4-7-15(21-3)8-5-13)20-12(2)16-9-6-14(19)10-17(16)18/h4-12,20H,1-3H3/t11-,12?/m0/s1
InChIKeyHNYYWPAJBPQYTK-PXYINDEMSA-N
MW307.80 g/mol
LogP4.90
Rot. Bonds5

About (1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine

(1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine (PubChem CID 81367838) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is (1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
PubChem CID81367838
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name(1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc([C@H](C)NC(C)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H19ClFNO/c1-11(13-4-7-15(21-3)8-5-13)20-12(2)16-9-6-14(19)10-17(16)18/h4-12,20H,1-3H3/t11-,12?/m0/s1
InChIKeyHNYYWPAJBPQYTK-PXYINDEMSA-N
XLogP4.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 43766668
5-fluoro-2-[1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]ethyl]phenol
CID 81367660
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-phenylethanamine
CID 43755948
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline
CID 43766019
N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 43766662
2-chloro-1-[chloro-(4-methoxyphenyl)methyl]-4-fluorobenzene
CID 63429186
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 12644064
(1R)-N-[1-(2-chlorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350627
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(3-chlorophenyl)ethanamine
CID 43767407
(1R)-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 82963889
2-[1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]ethyl]-4-methoxyphenol
CID 81351233
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-methoxypropan-2-amine
CID 43758401

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine?
The IUPAC name of (1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine (CID 81367838) is (1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine?
The canonical SMILES for (1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine is COc1ccc([C@H](C)NC(C)c2ccc(F)cc2Cl)cc1.
What is the InChIKey of (1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine?
The InChIKey is HNYYWPAJBPQYTK-PXYINDEMSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-11(13-4-7-15(21-3)8-5-13)20-12(2)16-9-6-14(19)10-17(16)18/h4-12,20H,1-3H3/t11-,12?/m0/s1.
What are the key properties of (1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine?
(1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine has a molecular weight of 307.80 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 81367838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).