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

C25H27BrClNO2 — CID 51991602

IUPAC(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCOc1cc(CN[C@@H](C)CCc2ccccc2)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C25H27BrClNO2/c1-18(11-12-19-7-4-3-5-8-19)28-16-21-14-23(26)25(24(15-21)29-2)30-17-20-9-6-10-22(27)13-20/h3-10,13-15,18,28H,11-12,16-17H2,1-2H3/t18-/m0/s1
InChIKeyPGIZSSMSFLAMPV-SFHVURJKSA-N
MW488.85 g/mol
LogP6.80
Rot. Bonds10

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

(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine (PubChem CID 51991602) has the molecular formula C25H27BrClNO2 and a molecular weight of 488.85 g/mol. Its IUPAC name is (2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
PubChem CID51991602
Molecular FormulaC25H27BrClNO2
Molecular Weight488.85 g/mol
Exact Mass487.09
IUPAC Name(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCOc1cc(CN[C@@H](C)CCc2ccccc2)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C25H27BrClNO2/c1-18(11-12-19-7-4-3-5-8-19)28-16-21-14-23(26)25(24(15-21)29-2)30-17-20-9-6-10-22(27)13-20/h3-10,13-15,18,28H,11-12,16-17H2,1-2H3/t18-/m0/s1
InChIKeyPGIZSSMSFLAMPV-SFHVURJKSA-N
XLogP6.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.85
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994660
(2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51988848
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211278
(2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 124546867
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline
CID 5135171
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211266
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211280
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211455
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211263
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51995669
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291377
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline
CID 126116027

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
The IUPAC name of (2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine (CID 51991602) is (2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for (2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
The canonical SMILES for (2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine is COc1cc(CN[C@@H](C)CCc2ccccc2)cc(Br)c1OCc1cccc(Cl)c1.
What is the InChIKey of (2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
The InChIKey is PGIZSSMSFLAMPV-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27BrClNO2/c1-18(11-12-19-7-4-3-5-8-19)28-16-21-14-23(26)25(24(15-21)29-2)30-17-20-9-6-10-22(27)13-20/h3-10,13-15,18,28H,11-12,16-17H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine has a molecular weight of 488.85 g/mol, XLogP of 6.80, 10 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-methoxyphenyl]methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 51991602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).