1-(3-bromo-2-propoxyphenyl)butan-2-amine

C13H20BrNO — CID 61392389

IUPAC1-(3-bromo-2-propoxyphenyl)butan-2-amine
SMILESCCCOc1c(Br)cccc1CC(N)CC
InChIInChI=1S/C13H20BrNO/c1-3-8-16-13-10(9-11(15)4-2)6-5-7-12(13)14/h5-7,11H,3-4,8-9,15H2,1-2H3
InChIKeyRTPRGVCPGYGHHM-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.52
Rot. Bonds6

About 1-(3-bromo-2-propoxyphenyl)butan-2-amine

1-(3-bromo-2-propoxyphenyl)butan-2-amine (PubChem CID 61392389) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 1-(3-bromo-2-propoxyphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-2-propoxyphenyl)butan-2-amine
PubChem CID61392389
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name1-(3-bromo-2-propoxyphenyl)butan-2-amine
SMILESCCCOc1c(Br)cccc1CC(N)CC
InChIInChI=1S/C13H20BrNO/c1-3-8-16-13-10(9-11(15)4-2)6-5-7-12(13)14/h5-7,11H,3-4,8-9,15H2,1-2H3
InChIKeyRTPRGVCPGYGHHM-UHFFFAOYSA-N
XLogP3.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(2-aminobutyl)-6-bromophenoxy]-N-methylbutanamide
CID 63890179
1-[3-bromo-2-(2-morpholin-4-ylethoxy)phenyl]butan-2-amine
CID 61392419
1-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine
CID 114530916
1-(3-bromo-2-octoxyphenyl)propan-2-amine
CID 63421974
1-[3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]butan-2-amine
CID 63020144
methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate
CID 79621529
1-[3-bromo-2-(2-butoxyethoxy)phenyl]propan-2-amine
CID 61483612
1-[2-[(2-bromophenyl)methoxy]-3-fluorophenyl]butan-2-amine
CID 115958837
1-[3-bromo-2-(2-ethylcyclohexyl)oxyphenyl]butan-2-amine
CID 63862926
1-[3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]butan-2-amine
CID 79171162
1-bromo-2,3-dipropoxybenzene
CID 91157628
(2S)-1-naphthalen-1-ylbutan-2-amine
CID 178163209

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-propoxyphenyl)butan-2-amine?
The IUPAC name of 1-(3-bromo-2-propoxyphenyl)butan-2-amine (CID 61392389) is 1-(3-bromo-2-propoxyphenyl)butan-2-amine.
What is the SMILES notation for 1-(3-bromo-2-propoxyphenyl)butan-2-amine?
The canonical SMILES for 1-(3-bromo-2-propoxyphenyl)butan-2-amine is CCCOc1c(Br)cccc1CC(N)CC.
What is the InChIKey of 1-(3-bromo-2-propoxyphenyl)butan-2-amine?
The InChIKey is RTPRGVCPGYGHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-3-8-16-13-10(9-11(15)4-2)6-5-7-12(13)14/h5-7,11H,3-4,8-9,15H2,1-2H3.
What are the key properties of 1-(3-bromo-2-propoxyphenyl)butan-2-amine?
1-(3-bromo-2-propoxyphenyl)butan-2-amine has a molecular weight of 286.21 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-propoxyphenyl)butan-2-amine is sourced from PubChem (CID 61392389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).