2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine

C14H18BrCl2NO — CID 107659689

IUPAC2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C14H18BrCl2NO/c1-9(7-18-14(2,3)4)8-19-13-6-11(16)10(15)5-12(13)17/h5-6,18H,1,7-8H2,2-4H3
InChIKeyJYWNGMNHWXCEQV-UHFFFAOYSA-N
MW367.11 g/mol
LogP5.08
Rot. Bonds5

About 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine

2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine (PubChem CID 107659689) has the molecular formula C14H18BrCl2NO and a molecular weight of 367.11 g/mol. Its IUPAC name is 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine
PubChem CID107659689
Molecular FormulaC14H18BrCl2NO
Molecular Weight367.11 g/mol
Exact Mass364.99
IUPAC Name2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C14H18BrCl2NO/c1-9(7-18-14(2,3)4)8-19-13-6-11(16)10(15)5-12(13)17/h5-6,18H,1,7-8H2,2-4H3
InChIKeyJYWNGMNHWXCEQV-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.11
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[(2,3-dichlorophenoxy)methyl]prop-2-en-1-amine
CID 103066835
N-tert-butyl-2-[(4-chloro-3,5-dimethylphenoxy)methyl]prop-2-en-1-amine
CID 103066935
N-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine
CID 103067153
N-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine
CID 103067268
2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid
CID 107654981
methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate
CID 107654935
N-tert-butyl-2-[(5-chloroquinolin-8-yl)oxymethyl]prop-2-en-1-amine
CID 103066735
N-[[3-bromo-4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 55146050
2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide
CID 106544762
N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743766
N-[[3-chloro-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 66044236
1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 107657502

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine?
The IUPAC name of 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine (CID 107659689) is 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine.
What is the SMILES notation for 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine?
The canonical SMILES for 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine is C=C(CNC(C)(C)C)COc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine?
The InChIKey is JYWNGMNHWXCEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrCl2NO/c1-9(7-18-14(2,3)4)8-19-13-6-11(16)10(15)5-12(13)17/h5-6,18H,1,7-8H2,2-4H3.
What are the key properties of 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine?
2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine has a molecular weight of 367.11 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine is sourced from PubChem (CID 107659689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).