N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine

C15H22BrNO — CID 63062009

IUPACN-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESC=C(C)COc1ccc(CNCC(C)C)cc1Br
InChIInChI=1S/C15H22BrNO/c1-11(2)8-17-9-13-5-6-15(14(16)7-13)18-10-12(3)4/h5-7,11,17H,3,8-10H2,1-2,4H3
InChIKeyJGDXUQXXYZIGLL-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.15
Rot. Bonds7

About N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine

N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63062009) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID63062009
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC NameN-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESC=C(C)COc1ccc(CNCC(C)C)cc1Br
InChIInChI=1S/C15H22BrNO/c1-11(2)8-17-9-13-5-6-15(14(16)7-13)18-10-12(3)4/h5-7,11,17H,3,8-10H2,1-2,4H3
InChIKeyJGDXUQXXYZIGLL-UHFFFAOYSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide
CID 63063547
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile
CID 55146625
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-cyclopropylacetamide
CID 63062862
N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63499249
1-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propan-2-ol
CID 54849084
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17057002
N-[[5-chloro-2-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63057553
N-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107744383
3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine
CID 117457198
N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 63044827
N-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63057064
N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615657

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine (CID 63062009) is N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine is C=C(C)COc1ccc(CNCC(C)C)cc1Br.
What is the InChIKey of N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is JGDXUQXXYZIGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-11(2)8-17-9-13-5-6-15(14(16)7-13)18-10-12(3)4/h5-7,11,17H,3,8-10H2,1-2,4H3.
What are the key properties of N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 312.25 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63062009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).