2-[[(4-bromophenyl)-(oxolan-2-yl)methyl]amino]propan-1-ol

C14H20BrNO2 — CID 86784053

IUPAC2-[[(4-bromophenyl)-(oxolan-2-yl)methyl]amino]propan-1-ol
SMILESCC(CO)NC(c1ccc(Br)cc1)C1CCCO1
InChIInChI=1S/C14H20BrNO2/c1-10(9-17)16-14(13-3-2-8-18-13)11-4-6-12(15)7-5-11/h4-7,10,13-14,16-17H,2-3,8-9H2,1H3
InChIKeyIBDFXKBOVGHMDY-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.64
Rot. Bonds5

About 2-[[(4-bromophenyl)-(oxolan-2-yl)methyl]amino]propan-1-ol

2-[[(4-bromophenyl)-(oxolan-2-yl)methyl]amino]propan-1-ol (PubChem CID 86784053) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-[[(4-bromophenyl)-(oxolan-2-yl)methyl]amino]propan-1-ol.

Molecular Properties

Compound Name2-[[(4-bromophenyl)-(oxolan-2-yl)methyl]amino]propan-1-ol
PubChem CID86784053
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-[[(4-bromophenyl)-(oxolan-2-yl)methyl]amino]propan-1-ol
SMILESCC(CO)NC(c1ccc(Br)cc1)C1CCCO1
InChIInChI=1S/C14H20BrNO2/c1-10(9-17)16-14(13-3-2-8-18-13)11-4-6-12(15)7-5-11/h4-7,10,13-14,16-17H,2-3,8-9H2,1H3
InChIKeyIBDFXKBOVGHMDY-UHFFFAOYSA-N
XLogP2.64
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromophenyl)-(oxolan-2-yl)methyl]amino]propan-1-ol?
The IUPAC name of 2-[[(4-bromophenyl)-(oxolan-2-yl)methyl]amino]propan-1-ol (CID 86784053) is 2-[[(4-bromophenyl)-(oxolan-2-yl)methyl]amino]propan-1-ol.
What is the SMILES notation for 2-[[(4-bromophenyl)-(oxolan-2-yl)methyl]amino]propan-1-ol?
The canonical SMILES for 2-[[(4-bromophenyl)-(oxolan-2-yl)methyl]amino]propan-1-ol is CC(CO)NC(c1ccc(Br)cc1)C1CCCO1.
What is the InChIKey of 2-[[(4-bromophenyl)-(oxolan-2-yl)methyl]amino]propan-1-ol?
The InChIKey is IBDFXKBOVGHMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10(9-17)16-14(13-3-2-8-18-13)11-4-6-12(15)7-5-11/h4-7,10,13-14,16-17H,2-3,8-9H2,1H3.
What are the key properties of 2-[[(4-bromophenyl)-(oxolan-2-yl)methyl]amino]propan-1-ol?
2-[[(4-bromophenyl)-(oxolan-2-yl)methyl]amino]propan-1-ol has a molecular weight of 314.22 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromophenyl)-(oxolan-2-yl)methyl]amino]propan-1-ol is sourced from PubChem (CID 86784053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).