1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine

C14H20BrNO2 — CID 54929465

IUPAC1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine
SMILESC=C(Br)COc1cc(CC(N)CC)ccc1OC
InChIInChI=1S/C14H20BrNO2/c1-4-12(16)7-11-5-6-13(17-3)14(8-11)18-9-10(2)15/h5-6,8,12H,2,4,7,9,16H2,1,3H3
InChIKeyGLJFHGAPIPXTMV-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.26
Rot. Bonds7

About 1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine

1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine (PubChem CID 54929465) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine
PubChem CID54929465
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine
SMILESC=C(Br)COc1cc(CC(N)CC)ccc1OC
InChIInChI=1S/C14H20BrNO2/c1-4-12(16)7-11-5-6-13(17-3)14(8-11)18-9-10(2)15/h5-6,8,12H,2,4,7,9,16H2,1,3H3
InChIKeyGLJFHGAPIPXTMV-UHFFFAOYSA-N
XLogP3.26
TPSA44.48 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 ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine
CID 60907286
1-[4-(2-bromoprop-2-enoxy)phenyl]butan-2-amine
CID 60907565
3-[5-(2-aminobutyl)-2-methoxyphenoxy]propanamide
CID 60907156
ethyl 2-[4-(2-aminobutyl)-2-methoxyphenoxy]acetate
CID 60906795
1-[4-methoxy-3-(2-propoxyethoxy)phenyl]butan-2-amine
CID 106455598
N-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine
CID 60881885
(2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]butan-2-amine
CID 100949044
1-[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]butan-2-amine
CID 60906591
1-(4-butoxy-3-methoxyphenyl)butan-2-amine
CID 54929034
1-[3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]butan-2-amine
CID 60907255
1-[4-(3-fluoropropoxy)-3-methoxyphenyl]butan-2-amine
CID 81114497
1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine
CID 54928940

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine?
The IUPAC name of 1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine (CID 54929465) is 1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine.
What is the SMILES notation for 1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine?
The canonical SMILES for 1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine is C=C(Br)COc1cc(CC(N)CC)ccc1OC.
What is the InChIKey of 1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine?
The InChIKey is GLJFHGAPIPXTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-12(16)7-11-5-6-13(17-3)14(8-11)18-9-10(2)15/h5-6,8,12H,2,4,7,9,16H2,1,3H3.
What are the key properties of 1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine?
1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine has a molecular weight of 314.22 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine is sourced from PubChem (CID 54929465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).