(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol chloride

C17H27ClNO2- — CID 53313185

IUPAC(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol chloride
SMILESCc1ccc(OC[C@H](O)[C@H](C)NC(C)C)c2c1CCC2.[Cl-]
InChIInChI=1S/C17H27NO2.ClH/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17;/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3;1H/p-1/t13-,16-;/m0./s1
InChIKeyKBXMBGWSOLBOQM-LINSIKMZSA-M
MW312.86 g/mol
LogP-0.39
Rot. Bonds6

About (2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol chloride

(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol chloride (PubChem CID 53313185) has the molecular formula C17H27ClNO2- and a molecular weight of 312.86 g/mol. Its IUPAC name is (2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol chloride.

Molecular Properties

Compound Name(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol chloride
PubChem CID53313185
Molecular FormulaC17H27ClNO2-
Molecular Weight312.86 g/mol
Exact Mass312.17
IUPAC Name(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol chloride
SMILESCc1ccc(OC[C@H](O)[C@H](C)NC(C)C)c2c1CCC2.[Cl-]
InChIInChI=1S/C17H27NO2.ClH/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17;/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3;1H/p-1/t13-,16-;/m0./s1
InChIKeyKBXMBGWSOLBOQM-LINSIKMZSA-M
XLogP-0.39
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol chloride?
The IUPAC name of (2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol chloride (CID 53313185) is (2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol chloride.
What is the SMILES notation for (2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol chloride?
The canonical SMILES for (2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol chloride is Cc1ccc(OC[C@H](O)[C@H](C)NC(C)C)c2c1CCC2.[Cl-].
What is the InChIKey of (2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol chloride?
The InChIKey is KBXMBGWSOLBOQM-LINSIKMZSA-M. The full InChI is InChI=1S/C17H27NO2.ClH/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17;/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3;1H/p-1/t13-,16-;/m0./s1.
What are the key properties of (2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol chloride?
(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol chloride has a molecular weight of 312.86 g/mol, XLogP of -0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol chloride is sourced from PubChem (CID 53313185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).