N-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine

C14H19BrClNO — CID 76983268

IUPACN-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(Br)c1OCC=CCl
InChIInChI=1S/C14H19BrClNO/c1-14(2,3)17-10-11-6-4-7-12(15)13(11)18-9-5-8-16/h4-8,17H,9-10H2,1-3H3
InChIKeyVCGQJXJYZSEVKB-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.47
Rot. Bonds5

About N-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine

N-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 76983268) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is N-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID76983268
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC NameN-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(Br)c1OCC=CCl
InChIInChI=1S/C14H19BrClNO/c1-14(2,3)17-10-11-6-4-7-12(15)13(11)18-9-5-8-16/h4-8,17H,9-10H2,1-3H3
InChIKeyVCGQJXJYZSEVKB-UHFFFAOYSA-N
XLogP4.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

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Related Compounds

N-[[2-(3-chloroprop-2-enoxy)-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 76983244
N-[[2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 76983308
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]-2-methylpropan-2-amine
CID 63059393
N-[[3-bromo-2-(2-ethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 82925959
N-[[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 76983199
N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 55192514
N-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 114471631
N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 116615095
N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63059040
N-[[3-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 63060114
N-[(3-bromo-2-pentan-2-yloxyphenyl)methyl]-2-methylpropan-2-amine
CID 107891006
N-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63774723

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine (CID 76983268) is N-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cccc(Br)c1OCC=CCl.
What is the InChIKey of N-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is VCGQJXJYZSEVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-14(2,3)17-10-11-6-4-7-12(15)13(11)18-9-5-8-16/h4-8,17H,9-10H2,1-3H3.
What are the key properties of N-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 332.67 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 76983268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).