1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol

C14H20BrNO3 — CID 115454685

IUPAC1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol
SMILESOCC1(CNCC(O)COc2cccc(Br)c2)CC1
InChIInChI=1S/C14H20BrNO3/c15-11-2-1-3-13(6-11)19-8-12(18)7-16-9-14(10-17)4-5-14/h1-3,6,12,16-18H,4-5,7-10H2
InChIKeyZYKHPNXPKHWGCT-UHFFFAOYSA-N
MW330.22 g/mol
LogP1.55
Rot. Bonds8

About 1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol

1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol (PubChem CID 115454685) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol
PubChem CID115454685
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol
SMILESOCC1(CNCC(O)COc2cccc(Br)c2)CC1
InChIInChI=1S/C14H20BrNO3/c15-11-2-1-3-13(6-11)19-8-12(18)7-16-9-14(10-17)4-5-14/h1-3,6,12,16-18H,4-5,7-10H2
InChIKeyZYKHPNXPKHWGCT-UHFFFAOYSA-N
XLogP1.55
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propan-2-ol
CID 115359523
1-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-(3-methoxyphenoxy)propan-2-ol
CID 115454816
1-(4-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propan-2-ol
CID 115359592
1-(3-chlorophenoxy)-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]propan-2-ol
CID 114756333
1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol
CID 113464617
1-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-(2-methylphenoxy)propan-2-ol
CID 115454706
1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol
CID 60658614
3-[[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]methyl]pentan-3-ol
CID 65111894
1-(3-bromophenoxy)-3-(octylamino)propan-2-ol
CID 115567734
1-(3-bromophenoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60632931
1-(2,4-dimethylphenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol
CID 115454663
1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol
CID 4555054

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol?
The IUPAC name of 1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol (CID 115454685) is 1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol.
What is the SMILES notation for 1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol?
The canonical SMILES for 1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol is OCC1(CNCC(O)COc2cccc(Br)c2)CC1.
What is the InChIKey of 1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol?
The InChIKey is ZYKHPNXPKHWGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c15-11-2-1-3-13(6-11)19-8-12(18)7-16-9-14(10-17)4-5-14/h1-3,6,12,16-18H,4-5,7-10H2.
What are the key properties of 1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol?
1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol has a molecular weight of 330.22 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol is sourced from PubChem (CID 115454685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).