N-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine

C14H20BrNO2 — CID 60881885

IUPACN-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine
SMILESC=C(Br)COc1cc(CNC(C)C)ccc1OC
InChIInChI=1S/C14H20BrNO2/c1-10(2)16-8-12-5-6-13(17-4)14(7-12)18-9-11(3)15/h5-7,10,16H,3,8-9H2,1-2,4H3
InChIKeyUXIJVZYZHMXXSF-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.48
Rot. Bonds7

About N-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine

N-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine (PubChem CID 60881885) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine
PubChem CID60881885
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine
SMILESC=C(Br)COc1cc(CNC(C)C)ccc1OC
InChIInChI=1S/C14H20BrNO2/c1-10(2)16-8-12-5-6-13(17-4)14(7-12)18-9-11(3)15/h5-7,10,16H,3,8-9H2,1-2,4H3
InChIKeyUXIJVZYZHMXXSF-UHFFFAOYSA-N
XLogP3.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine
CID 60879295
N-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]propan-2-amine
CID 39356684
N-[[4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 60878379
N-ethyl-2-[2-methoxy-5-[(propan-2-ylamino)methyl]phenoxy]-N-methylacetamide
CID 43309459
1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine
CID 54929465
N-[[4-methoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
CID 60880953
N-[[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]propan-2-amine
CID 61481181
2-[2-methoxy-5-(methylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 43278726
N-tert-butyl-2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 17155997
2-[5-(ethylaminomethyl)-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 43278767
N-ethyl-2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-N-methylacetamide
CID 43309454
N-[[3-methoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 54935357

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine (CID 60881885) is N-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine is C=C(Br)COc1cc(CNC(C)C)ccc1OC.
What is the InChIKey of N-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine?
The InChIKey is UXIJVZYZHMXXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10(2)16-8-12-5-6-13(17-4)14(7-12)18-9-11(3)15/h5-7,10,16H,3,8-9H2,1-2,4H3.
What are the key properties of N-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine?
N-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine has a molecular weight of 314.22 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine is sourced from PubChem (CID 60881885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).