1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol

C17H22BrNO4 — CID 3525630

IUPAC1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol
SMILESOCCN(CCO)CC(O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C17H22BrNO4/c18-17-15-4-2-1-3-13(15)5-6-16(17)23-12-14(22)11-19(7-9-20)8-10-21/h1-6,14,20-22H,7-12H2
InChIKeyHIQZANLUXCGDEU-UHFFFAOYSA-N
MW384.27 g/mol
LogP1.63
Rot. Bonds9

About 1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol

1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol (PubChem CID 3525630) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol
PubChem CID3525630
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol
SMILESOCCN(CCO)CC(O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C17H22BrNO4/c18-17-15-4-2-1-3-13(15)5-6-16(17)23-12-14(22)11-19(7-9-20)8-10-21/h1-6,14,20-22H,7-12H2
InChIKeyHIQZANLUXCGDEU-UHFFFAOYSA-N
XLogP1.63
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-hydroxyethyl(2-phenylethyl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 86942993
1-[bis(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3843080
1-(2-aminophenoxy)-3-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 61244457
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
(2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol
CID 27269374
1-[2-[(2S)-3-[bis[(2S)-2-hydroxy-3-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]amino]-2-hydroxypropoxy]naphthalen-1-yl]naphthalen-2-ol
CID 138964583
1-[2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]ethanone
CID 16807424
1-[bis(2-hydroxyethyl)amino]-3-(3,4,5-tribromophenoxy)propan-2-ol
CID 21411252
1-[bis(2-hydroxyethyl)amino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride
CID 16806866
(2S)-1-[butyl(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 95231993
1-[N-(2-hydroxyethyl)anilino]-3-naphthalen-1-yloxypropan-2-ol
CID 138959459
(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2046985

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol (CID 3525630) is 1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol is OCCN(CCO)CC(O)COc1ccc2ccccc2c1Br.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol?
The InChIKey is HIQZANLUXCGDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4/c18-17-15-4-2-1-3-13(15)5-6-16(17)23-12-14(22)11-19(7-9-20)8-10-21/h1-6,14,20-22H,7-12H2.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol?
1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol has a molecular weight of 384.27 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol is sourced from PubChem (CID 3525630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).