N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine

C26H29ClFNO2 — CID 17211211

IUPACN-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
SMILESCCOc1cc(CNC(C)CCc2ccccc2)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C26H29ClFNO2/c1-3-30-25-16-21(17-29-19(2)13-14-20-9-5-4-6-10-20)15-23(27)26(25)31-18-22-11-7-8-12-24(22)28/h4-12,15-16,19,29H,3,13-14,17-18H2,1-2H3
InChIKeyNYEMFKHJBZROSY-UHFFFAOYSA-N
MW441.97 g/mol
LogP6.57
Rot. Bonds11

About N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine

N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine (PubChem CID 17211211) has the molecular formula C26H29ClFNO2 and a molecular weight of 441.97 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
PubChem CID17211211
Molecular FormulaC26H29ClFNO2
Molecular Weight441.97 g/mol
Exact Mass441.19
IUPAC NameN-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
SMILESCCOc1cc(CNC(C)CCc2ccccc2)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C26H29ClFNO2/c1-3-30-25-16-21(17-29-19(2)13-14-20-9-5-4-6-10-20)15-23(27)26(25)31-18-22-11-7-8-12-24(22)28/h4-12,15-16,19,29H,3,13-14,17-18H2,1-2H3
InChIKeyNYEMFKHJBZROSY-UHFFFAOYSA-N
XLogP6.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.97
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717107
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718662
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211263
(2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994477
(2R)-2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40726832
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527655
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51995669
(2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 124546867
(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726029
(2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51992816
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 51995054
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289921

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine (CID 17211211) is N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine is CCOc1cc(CNC(C)CCc2ccccc2)cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine?
The InChIKey is NYEMFKHJBZROSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFNO2/c1-3-30-25-16-21(17-29-19(2)13-14-20-9-5-4-6-10-20)15-23(27)26(25)31-18-22-11-7-8-12-24(22)28/h4-12,15-16,19,29H,3,13-14,17-18H2,1-2H3.
What are the key properties of N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine?
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine has a molecular weight of 441.97 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 17211211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).