N-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine

C14H20BrF2NO2 — CID 63057848

IUPACN-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
SMILESCOc1cc(CNCC(C)C)cc(Br)c1OCC(F)F
InChIInChI=1S/C14H20BrF2NO2/c1-9(2)6-18-7-10-4-11(15)14(12(5-10)19-3)20-8-13(16)17/h4-5,9,13,18H,6-8H2,1-3H3
InChIKeyROIMQNHYJMWXPK-UHFFFAOYSA-N
MW352.22 g/mol
LogP3.85
Rot. Bonds8

About N-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine

N-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63057848) has the molecular formula C14H20BrF2NO2 and a molecular weight of 352.22 g/mol. Its IUPAC name is N-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
PubChem CID63057848
Molecular FormulaC14H20BrF2NO2
Molecular Weight352.22 g/mol
Exact Mass351.06
IUPAC NameN-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
SMILESCOc1cc(CNCC(C)C)cc(Br)c1OCC(F)F
InChIInChI=1S/C14H20BrF2NO2/c1-9(2)6-18-7-10-4-11(15)14(12(5-10)19-3)20-8-13(16)17/h4-5,9,13,18H,6-8H2,1-3H3
InChIKeyROIMQNHYJMWXPK-UHFFFAOYSA-N
XLogP3.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63487203
N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63055810
2-[2-bromo-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63057169
N-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63057486
N-[[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63063707
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64569253
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 17057380
N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744660
N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine
CID 60922644
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 54917908
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17155625
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 66091055

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine (CID 63057848) is N-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine is COc1cc(CNCC(C)C)cc(Br)c1OCC(F)F.
What is the InChIKey of N-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is ROIMQNHYJMWXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF2NO2/c1-9(2)6-18-7-10-4-11(15)14(12(5-10)19-3)20-8-13(16)17/h4-5,9,13,18H,6-8H2,1-3H3.
What are the key properties of N-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine?
N-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 352.22 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63057848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).