N-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine

C14H22BrNO2 — CID 63057016

IUPACN-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine
SMILESCCC(C)Oc1ccc(Br)cc1CNCCOC
InChIInChI=1S/C14H22BrNO2/c1-4-11(2)18-14-6-5-13(15)9-12(14)10-16-7-8-17-3/h5-6,9,11,16H,4,7-8,10H2,1-3H3
InChIKeyDYDNWSOANFYRIJ-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.36
Rot. Bonds8

About N-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine

N-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine (PubChem CID 63057016) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is N-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine
PubChem CID63057016
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC NameN-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine
SMILESCCC(C)Oc1ccc(Br)cc1CNCCOC
InChIInChI=1S/C14H22BrNO2/c1-4-11(2)18-14-6-5-13(15)9-12(14)10-16-7-8-17-3/h5-6,9,11,16H,4,7-8,10H2,1-3H3
InChIKeyDYDNWSOANFYRIJ-UHFFFAOYSA-N
XLogP3.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.36
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-[(2-butan-2-yloxy-5-methylphenyl)methyl]-2-methoxyethanamine
CID 63325059
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine
CID 43220291
2-methoxy-N-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]ethanamine
CID 107891033
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methoxypentan-1-amine
CID 103631883
N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 113473381
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-propan-2-ylacetamide
CID 63056502
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
CID 54935828
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62844304
N-[(2-butan-2-yloxy-3-fluorophenyl)methyl]-2-methoxyethanamine
CID 112610843
N-[[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320254
N-[[5-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63058034
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205817

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine (CID 63057016) is N-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine is CCC(C)Oc1ccc(Br)cc1CNCCOC.
What is the InChIKey of N-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine?
The InChIKey is DYDNWSOANFYRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-4-11(2)18-14-6-5-13(15)9-12(14)10-16-7-8-17-3/h5-6,9,11,16H,4,7-8,10H2,1-3H3.
What are the key properties of N-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine?
N-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine has a molecular weight of 316.24 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 63057016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).