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

C20H26BrNO2 — CID 51991300

IUPAC(2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCC[C@H](C)NCc1cc(Br)c(OCc2ccccc2C)c(OC)c1
InChIInChI=1S/C20H26BrNO2/c1-5-15(3)22-12-16-10-18(21)20(19(11-16)23-4)24-13-17-9-7-6-8-14(17)2/h6-11,15,22H,5,12-13H2,1-4H3/t15-/m0/s1
InChIKeyJGLXVNFAIKYBFA-HNNXBMFYSA-N
MW392.34 g/mol
LogP5.23
Rot. Bonds8

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

(2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine (PubChem CID 51991300) has the molecular formula C20H26BrNO2 and a molecular weight of 392.34 g/mol. Its IUPAC name is (2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
PubChem CID51991300
Molecular FormulaC20H26BrNO2
Molecular Weight392.34 g/mol
Exact Mass391.11
IUPAC Name(2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCC[C@H](C)NCc1cc(Br)c(OCc2ccccc2C)c(OC)c1
InChIInChI=1S/C20H26BrNO2/c1-5-15(3)22-12-16-10-18(21)20(19(11-16)23-4)24-13-17-9-7-6-8-14(17)2/h6-11,15,22H,5,12-13H2,1-4H3/t15-/m0/s1
InChIKeyJGLXVNFAIKYBFA-HNNXBMFYSA-N
XLogP5.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.34
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291377
(2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
CID 51991371
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 66535051
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726029
(2S)-N-[[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51988522
(1S)-N-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994295
(2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 51994305
N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66525914
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 4716004
(2R)-1-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997132
(2S)-N-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51993745

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine?
The IUPAC name of (2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine (CID 51991300) is (2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine?
The canonical SMILES for (2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine is CC[C@H](C)NCc1cc(Br)c(OCc2ccccc2C)c(OC)c1.
What is the InChIKey of (2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine?
The InChIKey is JGLXVNFAIKYBFA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26BrNO2/c1-5-15(3)22-12-16-10-18(21)20(19(11-16)23-4)24-13-17-9-7-6-8-14(17)2/h6-11,15,22H,5,12-13H2,1-4H3/t15-/m0/s1.
What are the key properties of (2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine?
(2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine has a molecular weight of 392.34 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine is sourced from PubChem (CID 51991300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).