4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol

C18H21BrN2O2 — CID 135758010

IUPAC4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol
SMILESCOc1cccc([C@@H](C/N=C/c2cc(Br)ccc2O)N(C)C)c1
InChIInChI=1S/C18H21BrN2O2/c1-21(2)17(13-5-4-6-16(10-13)23-3)12-20-11-14-9-15(19)7-8-18(14)22/h4-11,17,22H,12H2,1-3H3/b20-11+/t17-/m1/s1
InChIKeyDLTYRQIQDXKOKD-MLHZQLSASA-N
MW377.28 g/mol
LogP3.89
Rot. Bonds6

About 4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol

4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol (PubChem CID 135758010) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is 4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol
PubChem CID135758010
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Name4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol
SMILESCOc1cccc([C@@H](C/N=C/c2cc(Br)ccc2O)N(C)C)c1
InChIInChI=1S/C18H21BrN2O2/c1-21(2)17(13-5-4-6-16(10-13)23-3)12-20-11-14-9-15(19)7-8-18(14)22/h4-11,17,22H,12H2,1-3H3/b20-11+/t17-/m1/s1
InChIKeyDLTYRQIQDXKOKD-MLHZQLSASA-N
XLogP3.89
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-4-methoxyphenol
CID 135757984
[(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 135758009
2-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]iminomethyl]-4-methoxyphenol
CID 135757942
[(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 135596433
4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol
CID 135757993
2-[[(2R)-2-(diethylamino)-2-phenylethyl]iminomethyl]-4-methoxyphenol
CID 135758257
2-[[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]iminomethyl]-4-methoxyphenol
CID 135598129
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-hydroxyguanidine
CID 55079682
[(1R)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(3-fluorophenyl)ethyl]-dimethylazanium
CID 135757967
3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide
CID 55337279
2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine
CID 63109938
4-bromo-2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]phenol
CID 107737946

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol (CID 135758010) is 4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol is COc1cccc([C@@H](C/N=C/c2cc(Br)ccc2O)N(C)C)c1.
What is the InChIKey of 4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol?
The InChIKey is DLTYRQIQDXKOKD-MLHZQLSASA-N. The full InChI is InChI=1S/C18H21BrN2O2/c1-21(2)17(13-5-4-6-16(10-13)23-3)12-20-11-14-9-15(19)7-8-18(14)22/h4-11,17,22H,12H2,1-3H3/b20-11+/t17-/m1/s1.
What are the key properties of 4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol?
4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol has a molecular weight of 377.28 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol is sourced from PubChem (CID 135758010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).