(1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine

C23H23ClFNO2 — CID 29187859

IUPAC(1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
SMILESCOc1cccc(CN[C@@H](C)c2ccccc2)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H23ClFNO2/c1-16(17-7-4-3-5-8-17)26-14-18-9-6-10-22(27-2)23(18)28-15-19-11-12-20(25)13-21(19)24/h3-13,16,26H,14-15H2,1-2H3/t16-/m0/s1
InChIKeyWCSMUKWDDFXMIX-INIZCTEOSA-N
MW399.89 g/mol
LogP5.92
Rot. Bonds8

About (1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine

(1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine (PubChem CID 29187859) has the molecular formula C23H23ClFNO2 and a molecular weight of 399.89 g/mol. Its IUPAC name is (1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
PubChem CID29187859
Molecular FormulaC23H23ClFNO2
Molecular Weight399.89 g/mol
Exact Mass399.14
IUPAC Name(1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
SMILESCOc1cccc(CN[C@@H](C)c2ccccc2)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H23ClFNO2/c1-16(17-7-4-3-5-8-17)26-14-18-9-6-10-22(27-2)23(18)28-15-19-11-12-20(25)13-21(19)24/h3-13,16,26H,14-15H2,1-2H3/t16-/m0/s1
InChIKeyWCSMUKWDDFXMIX-INIZCTEOSA-N
XLogP5.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.89
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
CID 29187906
(1S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
CID 51988789
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclooctanamine
CID 17056803
(2R)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987966
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17056749
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 17211116
2-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine
CID 60904969
2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17056706
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine
CID 17155730
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 4716969
(1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
CID 40761835
4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17056771

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine (CID 29187859) is (1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine is COc1cccc(CN[C@@H](C)c2ccccc2)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of (1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine?
The InChIKey is WCSMUKWDDFXMIX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23ClFNO2/c1-16(17-7-4-3-5-8-17)26-14-18-9-6-10-22(27-2)23(18)28-15-19-11-12-20(25)13-21(19)24/h3-13,16,26H,14-15H2,1-2H3/t16-/m0/s1.
What are the key properties of (1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine?
(1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine has a molecular weight of 399.89 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine is sourced from PubChem (CID 29187859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).