(2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol

C17H22BrNO2 — CID 27269374

IUPAC(2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol
SMILESCCCCNC[C@H](O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C17H22BrNO2/c1-2-3-10-19-11-14(20)12-21-16-9-8-13-6-4-5-7-15(13)17(16)18/h4-9,14,19-20H,2-3,10-12H2,1H3/t14-/m0/s1
InChIKeyXDXSUBSIRLQAPY-AWEZNQCLSA-N
MW352.27 g/mol
LogP3.73
Rot. Bonds8

About (2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol

(2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol (PubChem CID 27269374) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is (2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol
PubChem CID27269374
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name(2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol
SMILESCCCCNC[C@H](O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C17H22BrNO2/c1-2-3-10-19-11-14(20)12-21-16-9-8-13-6-4-5-7-15(13)17(16)18/h4-9,14,19-20H,2-3,10-12H2,1H3/t14-/m0/s1
InChIKeyXDXSUBSIRLQAPY-AWEZNQCLSA-N
XLogP3.73
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1-bromonaphthalen-2-yl)oxy-N-butylbutan-1-amine;oxalic acid
CID 2923347
1-(butylamino)-3-(2-phenylquinolin-4-yl)oxypropan-2-ol
CID 18432972
1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol
CID 13388433
1-(2-methylphenoxy)-3-(octylamino)propan-2-ol
CID 12548704
1-bromo-2-nonoxynaphthalene
CID 63529773
1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol
CID 3525630
1-(3-aminopropylamino)-3-naphthalen-1-yloxypropan-2-ol;hydrochloride
CID 90672311
3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanal;propane
CID 155698850
2-(1-bromonaphthalen-2-yl)oxy-N-(butylcarbamoyl)acetamide
CID 9353794
1-(2,6-dimethylphenoxy)-3-(pentylamino)propan-2-ol
CID 60633323
1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
CID 63647463
1-(3-bromophenoxy)-3-(octylamino)propan-2-ol
CID 115567734

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol?
The IUPAC name of (2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol (CID 27269374) is (2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol is CCCCNC[C@H](O)COc1ccc2ccccc2c1Br.
What is the InChIKey of (2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol?
The InChIKey is XDXSUBSIRLQAPY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-2-3-10-19-11-14(20)12-21-16-9-8-13-6-4-5-7-15(13)17(16)18/h4-9,14,19-20H,2-3,10-12H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol?
(2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol has a molecular weight of 352.27 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol is sourced from PubChem (CID 27269374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).