1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine

C17H19Br2NO — CID 63421771

IUPAC1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C17H19Br2NO/c1-2-15(20)9-13-5-8-17(16(19)10-13)21-11-12-3-6-14(18)7-4-12/h3-8,10,15H,2,9,11,20H2,1H3
InChIKeyQFDQNYVFXQAOKD-UHFFFAOYSA-N
MW413.15 g/mol
LogP5.07
Rot. Bonds6

About 1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine

1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine (PubChem CID 63421771) has the molecular formula C17H19Br2NO and a molecular weight of 413.15 g/mol. Its IUPAC name is 1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine
PubChem CID63421771
Molecular FormulaC17H19Br2NO
Molecular Weight413.15 g/mol
Exact Mass410.98
IUPAC Name1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C17H19Br2NO/c1-2-15(20)9-13-5-8-17(16(19)10-13)21-11-12-3-6-14(18)7-4-12/h3-8,10,15H,2,9,11,20H2,1H3
InChIKeyQFDQNYVFXQAOKD-UHFFFAOYSA-N
XLogP5.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.15
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63422163
1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63422250
1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine
CID 55146768
1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63421902
1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine
CID 63050827
1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine
CID 81160657
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-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]butan-2-amine
CID 63421165
methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
CID 63052363
1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine
CID 63051166
1-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]butan-2-amine
CID 107693284

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine?
The IUPAC name of 1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine (CID 63421771) is 1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine?
The canonical SMILES for 1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine is CCC(N)Cc1ccc(OCc2ccc(Br)cc2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine?
The InChIKey is QFDQNYVFXQAOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2NO/c1-2-15(20)9-13-5-8-17(16(19)10-13)21-11-12-3-6-14(18)7-4-12/h3-8,10,15H,2,9,11,20H2,1H3.
What are the key properties of 1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine?
1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine has a molecular weight of 413.15 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine is sourced from PubChem (CID 63421771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).