N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine

C22H30BrNO2 — CID 17210645

IUPACN-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
SMILESCCOc1cc(CNCCC(C)C)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C22H30BrNO2/c1-5-25-21-13-19(14-24-11-10-16(2)3)12-20(23)22(21)26-15-18-8-6-17(4)7-9-18/h6-9,12-13,16,24H,5,10-11,14-15H2,1-4H3
InChIKeyBKODKWNTPJDKAP-UHFFFAOYSA-N
MW420.39 g/mol
LogP5.87
Rot. Bonds10

About N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine

N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine (PubChem CID 17210645) has the molecular formula C22H30BrNO2 and a molecular weight of 420.39 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
PubChem CID17210645
Molecular FormulaC22H30BrNO2
Molecular Weight420.39 g/mol
Exact Mass419.15
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
SMILESCCOc1cc(CNCCC(C)C)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C22H30BrNO2/c1-5-25-21-13-19(14-24-11-10-16(2)3)12-20(23)22(21)26-15-18-8-6-17(4)7-9-18/h6-9,12-13,16,24H,5,10-11,14-15H2,1-4H3
InChIKeyBKODKWNTPJDKAP-UHFFFAOYSA-N
XLogP5.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055334
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055367
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17055344
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17055364
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17055348
(1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 29187023
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209884
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17055302
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol
CID 17054461
1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212247
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215494
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210496

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine (CID 17210645) is N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine is CCOc1cc(CNCCC(C)C)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine?
The InChIKey is BKODKWNTPJDKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrNO2/c1-5-25-21-13-19(14-24-11-10-16(2)3)12-20(23)22(21)26-15-18-8-6-17(4)7-9-18/h6-9,12-13,16,24H,5,10-11,14-15H2,1-4H3.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine?
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine has a molecular weight of 420.39 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 17210645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).