3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol

C13H20BrNO2 — CID 65036741

IUPAC3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol
SMILESCOc1ccc(C(C)NCC(C)CO)cc1Br
InChIInChI=1S/C13H20BrNO2/c1-9(8-16)7-15-10(2)11-4-5-13(17-3)12(14)6-11/h4-6,9-10,15-16H,7-8H2,1-3H3
InChIKeyKFJNNPWSNSWXDR-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.74
Rot. Bonds6

About 3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol

3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol (PubChem CID 65036741) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol
PubChem CID65036741
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol
SMILESCOc1ccc(C(C)NCC(C)CO)cc1Br
InChIInChI=1S/C13H20BrNO2/c1-9(8-16)7-15-10(2)11-4-5-13(17-3)12(14)6-11/h4-6,9-10,15-16H,7-8H2,1-3H3
InChIKeyKFJNNPWSNSWXDR-UHFFFAOYSA-N
XLogP2.74
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43769891
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol
CID 64912156
(2R)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-phenylethanol
CID 103788667
(2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol
CID 61172770
3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropan-1-ol
CID 104881509
1-(3-bromo-4-methoxyphenyl)ethylhydrazine
CID 82478801
(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol
CID 11390954
4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethyl]phenol
CID 61237653
1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115719847
1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
CID 115894034
5-[1-(3-bromo-4-methoxyphenyl)ethylamino]pentanamide
CID 103529781

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol?
The IUPAC name of 3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol (CID 65036741) is 3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol?
The canonical SMILES for 3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol is COc1ccc(C(C)NCC(C)CO)cc1Br.
What is the InChIKey of 3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol?
The InChIKey is KFJNNPWSNSWXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-9(8-16)7-15-10(2)11-4-5-13(17-3)12(14)6-11/h4-6,9-10,15-16H,7-8H2,1-3H3.
What are the key properties of 3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol?
3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol has a molecular weight of 302.21 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol is sourced from PubChem (CID 65036741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).