(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine

C20H25BrFNO2 — CID 40726029

IUPAC(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCCOc1cc(CN[C@H](C)CC)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C20H25BrFNO2/c1-4-14(3)23-12-15-10-17(21)20(19(11-15)24-5-2)25-13-16-8-6-7-9-18(16)22/h6-11,14,23H,4-5,12-13H2,1-3H3/t14-/m1/s1
InChIKeySJXSMJZWTYFLGU-CQSZACIVSA-N
MW410.33 g/mol
LogP5.45
Rot. Bonds9

About (2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine

(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine (PubChem CID 40726029) has the molecular formula C20H25BrFNO2 and a molecular weight of 410.33 g/mol. Its IUPAC name is (2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
PubChem CID40726029
Molecular FormulaC20H25BrFNO2
Molecular Weight410.33 g/mol
Exact Mass409.11
IUPAC Name(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCCOc1cc(CN[C@H](C)CC)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C20H25BrFNO2/c1-4-14(3)23-12-15-10-17(21)20(19(11-15)24-5-2)25-13-16-8-6-7-9-18(16)22/h6-11,14,23H,4-5,12-13H2,1-3H3/t14-/m1/s1
InChIKeySJXSMJZWTYFLGU-CQSZACIVSA-N
XLogP5.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.33
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine with MolForge

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Related Compounds

N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717107
1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride
CID 17290448
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 66533142
(2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 27235765
(2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51991300
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17055344
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289905
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291377
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211211
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine
CID 4716169
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526110
(2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994477

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The IUPAC name of (2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine (CID 40726029) is (2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine.
What is the SMILES notation for (2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The canonical SMILES for (2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine is CCOc1cc(CN[C@H](C)CC)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of (2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The InChIKey is SJXSMJZWTYFLGU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25BrFNO2/c1-4-14(3)23-12-15-10-17(21)20(19(11-15)24-5-2)25-13-16-8-6-7-9-18(16)22/h6-11,14,23H,4-5,12-13H2,1-3H3/t14-/m1/s1.
What are the key properties of (2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine has a molecular weight of 410.33 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine is sourced from PubChem (CID 40726029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).