(2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine

C20H25BrClNO2 — CID 27235765

IUPAC(2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
SMILESCCOc1cc(CN[C@@H](C)CC)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H25BrClNO2/c1-4-14(3)23-12-16-10-18(21)20(19(11-16)24-5-2)25-13-15-6-8-17(22)9-7-15/h6-11,14,23H,4-5,12-13H2,1-3H3/t14-/m0/s1
InChIKeyJLCVZKPRLIOETH-AWEZNQCLSA-N
MW426.78 g/mol
LogP5.97
Rot. Bonds9

About (2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine

(2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine (PubChem CID 27235765) has the molecular formula C20H25BrClNO2 and a molecular weight of 426.78 g/mol. Its IUPAC name is (2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
PubChem CID27235765
Molecular FormulaC20H25BrClNO2
Molecular Weight426.78 g/mol
Exact Mass425.08
IUPAC Name(2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
SMILESCCOc1cc(CN[C@@H](C)CC)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H25BrClNO2/c1-4-14(3)23-12-16-10-18(21)20(19(11-16)24-5-2)25-13-15-6-8-17(22)9-7-15/h6-11,14,23H,4-5,12-13H2,1-3H3/t14-/m0/s1
InChIKeyJLCVZKPRLIOETH-AWEZNQCLSA-N
XLogP5.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.78
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine with MolForge

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Related Compounds

N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17055344
(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 27236206
(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
CID 40726642
(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726029
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718484
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17055470
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215494
4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 4720564
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 17155585
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292876
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994660
(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 27236202

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine?
The IUPAC name of (2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine (CID 27235765) is (2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine?
The canonical SMILES for (2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine is CCOc1cc(CN[C@@H](C)CC)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine?
The InChIKey is JLCVZKPRLIOETH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25BrClNO2/c1-4-14(3)23-12-16-10-18(21)20(19(11-16)24-5-2)25-13-15-6-8-17(22)9-7-15/h6-11,14,23H,4-5,12-13H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine?
(2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine has a molecular weight of 426.78 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine is sourced from PubChem (CID 27235765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).