1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine

C17H21BrN2O — CID 63051166

IUPAC1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCCc2ccncc2)c(Br)c1
InChIInChI=1S/C17H21BrN2O/c1-2-15(19)11-14-3-4-17(16(18)12-14)21-10-7-13-5-8-20-9-6-13/h3-6,8-9,12,15H,2,7,10-11,19H2,1H3
InChIKeyHJGRBUGCGAVXMB-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.75
Rot. Bonds7

About 1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine

1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine (PubChem CID 63051166) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine
PubChem CID63051166
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCCc2ccncc2)c(Br)c1
InChIInChI=1S/C17H21BrN2O/c1-2-15(19)11-14-3-4-17(16(18)12-14)21-10-7-13-5-8-20-9-6-13/h3-6,8-9,12,15H,2,7,10-11,19H2,1H3
InChIKeyHJGRBUGCGAVXMB-UHFFFAOYSA-N
XLogP3.75
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine
CID 60907126
1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine
CID 63421771
4-[2-(2-bromo-4-methoxyphenoxy)ethyl]pyridine
CID 104707451
(2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]butan-2-amine
CID 100949044
1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine
CID 55146768
methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
CID 63052363
1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine
CID 63050827
1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63422250
1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63422163
1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine
CID 63050993
1-[3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]butan-2-amine
CID 63052191
1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63421902

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine (CID 63051166) is 1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine is CCC(N)Cc1ccc(OCCc2ccncc2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine?
The InChIKey is HJGRBUGCGAVXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-2-15(19)11-14-3-4-17(16(18)12-14)21-10-7-13-5-8-20-9-6-13/h3-6,8-9,12,15H,2,7,10-11,19H2,1H3.
What are the key properties of 1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine?
1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine has a molecular weight of 349.27 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 63051166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).