N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine

C21H28BrNO3 — CID 66536655

IUPACN-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1c(Br)ccc(OC)c1OCc1ccccc1C
InChIInChI=1S/C21H28BrNO3/c1-4-25-13-7-12-23-14-18-19(22)10-11-20(24-3)21(18)26-15-17-9-6-5-8-16(17)2/h5-6,8-11,23H,4,7,12-15H2,1-3H3
InChIKeyNUBBRUOKQXVQEA-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.86
Rot. Bonds11

About N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine

N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine (PubChem CID 66536655) has the molecular formula C21H28BrNO3 and a molecular weight of 422.36 g/mol. Its IUPAC name is N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine
PubChem CID66536655
Molecular FormulaC21H28BrNO3
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC NameN-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1c(Br)ccc(OC)c1OCc1ccccc1C
InChIInChI=1S/C21H28BrNO3/c1-4-25-13-7-12-23-14-18-19(22)10-11-20(24-3)21(18)26-15-17-9-6-5-8-16(17)2/h5-6,8-11,23H,4,7,12-15H2,1-3H3
InChIKeyNUBBRUOKQXVQEA-UHFFFAOYSA-N
XLogP4.86
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 66536692
N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 66536633
N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66536702
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66536113
2-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 66536642
N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 66536671
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 66536445
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538604
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66536488
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]butan-1-amine
CID 66537181
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290632
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66535984

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine (CID 66536655) is N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine is CCOCCCNCc1c(Br)ccc(OC)c1OCc1ccccc1C.
What is the InChIKey of N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine?
The InChIKey is NUBBRUOKQXVQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO3/c1-4-25-13-7-12-23-14-18-19(22)10-11-20(24-3)21(18)26-15-17-9-6-5-8-16(17)2/h5-6,8-11,23H,4,7,12-15H2,1-3H3.
What are the key properties of N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine?
N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine has a molecular weight of 422.36 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 66536655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).