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

C16H24BrNO3 — CID 115359523

IUPAC1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propan-2-ol
SMILESOCC1(CNCC(O)COc2cccc(Br)c2)CCCC1
InChIInChI=1S/C16H24BrNO3/c17-13-4-3-5-15(8-13)21-10-14(20)9-18-11-16(12-19)6-1-2-7-16/h3-5,8,14,18-20H,1-2,6-7,9-12H2
InChIKeyDZLMRCKKRXQYNB-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.33
Rot. Bonds8

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

1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propan-2-ol (PubChem CID 115359523) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propan-2-ol
PubChem CID115359523
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propan-2-ol
SMILESOCC1(CNCC(O)COc2cccc(Br)c2)CCCC1
InChIInChI=1S/C16H24BrNO3/c17-13-4-3-5-15(8-13)21-10-14(20)9-18-11-16(12-19)6-1-2-7-16/h3-5,8,14,18-20H,1-2,6-7,9-12H2
InChIKeyDZLMRCKKRXQYNB-UHFFFAOYSA-N
XLogP2.33
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol
CID 115454685
1-(4-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propan-2-ol
CID 115359592
1-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-(3-methoxyphenoxy)propan-2-ol
CID 115454816
1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol
CID 60658614
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
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-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol
CID 4555054
1-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-(2-methylphenoxy)propan-2-ol
CID 115454706
1-(3-bromophenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 63867364

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propan-2-ol?
The IUPAC name of 1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propan-2-ol (CID 115359523) is 1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propan-2-ol.
What is the SMILES notation for 1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propan-2-ol?
The canonical SMILES for 1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propan-2-ol is OCC1(CNCC(O)COc2cccc(Br)c2)CCCC1.
What is the InChIKey of 1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propan-2-ol?
The InChIKey is DZLMRCKKRXQYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c17-13-4-3-5-15(8-13)21-10-14(20)9-18-11-16(12-19)6-1-2-7-16/h3-5,8,14,18-20H,1-2,6-7,9-12H2.
What are the key properties of 1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propan-2-ol?
1-(3-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propan-2-ol has a molecular weight of 358.28 g/mol, XLogP of 2.33, 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)cyclopentyl]methylamino]propan-2-ol is sourced from PubChem (CID 115359523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).