N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine

C13H20BrNO2 — CID 113429904

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine
SMILESCOc1ccc(CNCCOC(C)C)cc1Br
InChIInChI=1S/C13H20BrNO2/c1-10(2)17-7-6-15-9-11-4-5-13(16-3)12(14)8-11/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyKMAWYWAGGVLZMK-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.97
Rot. Bonds7

About N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine

N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine (PubChem CID 113429904) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine
PubChem CID113429904
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine
SMILESCOc1ccc(CNCCOC(C)C)cc1Br
InChIInChI=1S/C13H20BrNO2/c1-10(2)17-7-6-15-9-11-4-5-13(16-3)12(14)8-11/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyKMAWYWAGGVLZMK-UHFFFAOYSA-N
XLogP2.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.97
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-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
CID 65026221
N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60732722
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine
CID 60663332
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 113410172
N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine
CID 106153556
N'-hydroxy-2-methoxy-5-[(2-propan-2-yloxyethylamino)methyl]benzenecarboximidamide
CID 104762048
3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 112684722
5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol
CID 29223834
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17209158
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine (CID 113429904) is N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine is COc1ccc(CNCCOC(C)C)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine?
The InChIKey is KMAWYWAGGVLZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-10(2)17-7-6-15-9-11-4-5-13(16-3)12(14)8-11/h4-5,8,10,15H,6-7,9H2,1-3H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine?
N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine has a molecular weight of 302.21 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine is sourced from PubChem (CID 113429904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).