N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine

C14H19BrClNO — CID 106436775

IUPACN-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine
SMILESC/C(=C\Cl)COc1ccc(Br)cc1CNC(C)C
InChIInChI=1S/C14H19BrClNO/c1-10(2)17-8-12-6-13(15)4-5-14(12)18-9-11(3)7-16/h4-7,10,17H,8-9H2,1-3H3/b11-7+
InChIKeyBLROYMUHWDELSJ-YRNVUSSQSA-N
MW332.67 g/mol
LogP4.47
Rot. Bonds6

About N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine

N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine (PubChem CID 106436775) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine
PubChem CID106436775
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC NameN-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine
SMILESC/C(=C\Cl)COc1ccc(Br)cc1CNC(C)C
InChIInChI=1S/C14H19BrClNO/c1-10(2)17-8-12-6-13(15)4-5-14(12)18-9-11(3)7-16/h4-7,10,17H,8-9H2,1-3H3/b11-7+
InChIKeyBLROYMUHWDELSJ-YRNVUSSQSA-N
XLogP4.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine with MolForge

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Related Compounds

N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 2992441
N-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine
CID 106436887
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-cyclopropylacetamide
CID 43277622
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 54935872
N-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 79167603
N-[[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-2-amine
CID 43277624
4-bromo-1-chloro-2-[(Z)-3-chloro-2-methylprop-2-enoxy]benzene
CID 106438538
N-[[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 106436916
3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide
CID 62624298
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride
CID 17155854
N-[[5-bromo-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-2-amine
CID 102880334

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine (CID 106436775) is N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine is C/C(=C\Cl)COc1ccc(Br)cc1CNC(C)C.
What is the InChIKey of N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine?
The InChIKey is BLROYMUHWDELSJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-10(2)17-8-12-6-13(15)4-5-14(12)18-9-11(3)7-16/h4-7,10,17H,8-9H2,1-3H3/b11-7+.
What are the key properties of N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine?
N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine has a molecular weight of 332.67 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 106436775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).