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

C26H29BrClNO2 — CID 51994660

IUPAC(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCCOc1cc(CN[C@@H](C)CCc2ccccc2)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C26H29BrClNO2/c1-3-30-25-16-22(17-29-19(2)12-13-20-8-5-4-6-9-20)15-24(27)26(25)31-18-21-10-7-11-23(28)14-21/h4-11,14-16,19,29H,3,12-13,17-18H2,1-2H3/t19-/m0/s1
InChIKeyBFCGTWOUXCUIPH-IBGZPJMESA-N
MW502.88 g/mol
LogP7.19
Rot. Bonds11

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

(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine (PubChem CID 51994660) has the molecular formula C26H29BrClNO2 and a molecular weight of 502.88 g/mol. Its IUPAC name is (2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
PubChem CID51994660
Molecular FormulaC26H29BrClNO2
Molecular Weight502.88 g/mol
Exact Mass501.11
IUPAC Name(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCCOc1cc(CN[C@@H](C)CCc2ccccc2)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C26H29BrClNO2/c1-3-30-25-16-22(17-29-19(2)12-13-20-8-5-4-6-9-20)15-24(27)26(25)31-18-21-10-7-11-23(28)14-21/h4-11,14-16,19,29H,3,12-13,17-18H2,1-2H3/t19-/m0/s1
InChIKeyBFCGTWOUXCUIPH-IBGZPJMESA-N
XLogP7.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.88
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51991602
(2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 124546867
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211266
(2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994477
(2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 27235765
(2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51988848
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126128844
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211211
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 2950817
(1R)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994225
(1S)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994223
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dimethylaniline
CID 126123665

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine?
The IUPAC name of (2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine (CID 51994660) is (2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for (2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine?
The canonical SMILES for (2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine is CCOc1cc(CN[C@@H](C)CCc2ccccc2)cc(Br)c1OCc1cccc(Cl)c1.
What is the InChIKey of (2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine?
The InChIKey is BFCGTWOUXCUIPH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29BrClNO2/c1-3-30-25-16-22(17-29-19(2)12-13-20-8-5-4-6-9-20)15-24(27)26(25)31-18-21-10-7-11-23(28)14-21/h4-11,14-16,19,29H,3,12-13,17-18H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine?
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine has a molecular weight of 502.88 g/mol, XLogP of 7.19, 11 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-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 51994660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).