(1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine

C23H23ClFNO2 — CID 40761835

IUPAC(1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
SMILESCOc1cc(CN[C@H](C)c2ccccc2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H23ClFNO2/c1-16(19-6-4-3-5-7-19)26-14-18-12-21(24)23(22(13-18)27-2)28-15-17-8-10-20(25)11-9-17/h3-13,16,26H,14-15H2,1-2H3/t16-/m1/s1
InChIKeyHKJADPZSPNBQAD-MRXNPFEDSA-N
MW399.89 g/mol
LogP5.92
Rot. Bonds8

About (1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine

(1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine (PubChem CID 40761835) has the molecular formula C23H23ClFNO2 and a molecular weight of 399.89 g/mol. Its IUPAC name is (1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
PubChem CID40761835
Molecular FormulaC23H23ClFNO2
Molecular Weight399.89 g/mol
Exact Mass399.14
IUPAC Name(1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
SMILESCOc1cc(CN[C@H](C)c2ccccc2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H23ClFNO2/c1-16(19-6-4-3-5-7-19)26-14-18-12-21(24)23(22(13-18)27-2)28-15-17-8-10-20(25)11-9-17/h3-13,16,26H,14-15H2,1-2H3/t16-/m1/s1
InChIKeyHKJADPZSPNBQAD-MRXNPFEDSA-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

N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
CID 4715541
(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
CID 51995684
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-2-amine
CID 17155955
(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 51995102
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055614
2-[2-chloro-6-methoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylacetamide
CID 2217368
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332647
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylaniline
CID 126116176
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289491
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209331
(1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
CID 29187859
(2R)-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 29187187

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine?
The IUPAC name of (1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine (CID 40761835) is (1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine.
What is the SMILES notation for (1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine?
The canonical SMILES for (1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine is COc1cc(CN[C@H](C)c2ccccc2)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of (1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine?
The InChIKey is HKJADPZSPNBQAD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23ClFNO2/c1-16(19-6-4-3-5-7-19)26-14-18-12-21(24)23(22(13-18)27-2)28-15-17-8-10-20(25)11-9-17/h3-13,16,26H,14-15H2,1-2H3/t16-/m1/s1.
What are the key properties of (1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine?
(1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-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 (1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine is sourced from PubChem (CID 40761835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).