(2S)-2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-1-ol

C18H20BrNO — CID 102613765

IUPAC(2S)-2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-1-ol
SMILESOC[C@H](Cc1ccccc1)NC1CCc2c(Br)cccc21
InChIInChI=1S/C18H20BrNO/c19-17-8-4-7-16-15(17)9-10-18(16)20-14(12-21)11-13-5-2-1-3-6-13/h1-8,14,18,20-21H,9-12H2/t14-,18?/m0/s1
InChIKeyDILXQHNMCJJLAE-PIVQAISJSA-N
MW346.27 g/mol
LogP3.63
Rot. Bonds5

About (2S)-2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-1-ol

(2S)-2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-1-ol (PubChem CID 102613765) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-1-ol
PubChem CID102613765
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name(2S)-2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-1-ol
SMILESOC[C@H](Cc1ccccc1)NC1CCc2c(Br)cccc21
InChIInChI=1S/C18H20BrNO/c19-17-8-4-7-16-15(17)9-10-18(16)20-14(12-21)11-13-5-2-1-3-6-13/h1-8,14,18,20-21H,9-12H2/t14-,18?/m0/s1
InChIKeyDILXQHNMCJJLAE-PIVQAISJSA-N
XLogP3.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-1-ol?
The IUPAC name of (2S)-2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-1-ol (CID 102613765) is (2S)-2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-1-ol.
What is the SMILES notation for (2S)-2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-1-ol?
The canonical SMILES for (2S)-2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-1-ol is OC[C@H](Cc1ccccc1)NC1CCc2c(Br)cccc21.
What is the InChIKey of (2S)-2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-1-ol?
The InChIKey is DILXQHNMCJJLAE-PIVQAISJSA-N. The full InChI is InChI=1S/C18H20BrNO/c19-17-8-4-7-16-15(17)9-10-18(16)20-14(12-21)11-13-5-2-1-3-6-13/h1-8,14,18,20-21H,9-12H2/t14-,18?/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-1-ol?
(2S)-2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-1-ol has a molecular weight of 346.27 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 102613765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).