[1-[2-amino-1-(5-bromothiophen-2-yl)propyl]azepan-2-yl]methanol

C14H23BrN2OS — CID 116634141

IUPAC[1-[2-amino-1-(5-bromothiophen-2-yl)propyl]azepan-2-yl]methanol
SMILESCC(N)C(c1ccc(Br)s1)N1CCCCCC1CO
InChIInChI=1S/C14H23BrN2OS/c1-10(16)14(12-6-7-13(15)19-12)17-8-4-2-3-5-11(17)9-18/h6-7,10-11,14,18H,2-5,8-9,16H2,1H3
InChIKeySBZXEKNPSPMXJA-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.14
Rot. Bonds4

About [1-[2-amino-1-(5-bromothiophen-2-yl)propyl]azepan-2-yl]methanol

[1-[2-amino-1-(5-bromothiophen-2-yl)propyl]azepan-2-yl]methanol (PubChem CID 116634141) has the molecular formula C14H23BrN2OS and a molecular weight of 347.32 g/mol. Its IUPAC name is [1-[2-amino-1-(5-bromothiophen-2-yl)propyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-amino-1-(5-bromothiophen-2-yl)propyl]azepan-2-yl]methanol
PubChem CID116634141
Molecular FormulaC14H23BrN2OS
Molecular Weight347.32 g/mol
Exact Mass346.07
IUPAC Name[1-[2-amino-1-(5-bromothiophen-2-yl)propyl]azepan-2-yl]methanol
SMILESCC(N)C(c1ccc(Br)s1)N1CCCCCC1CO
InChIInChI=1S/C14H23BrN2OS/c1-10(16)14(12-6-7-13(15)19-12)17-8-4-2-3-5-11(17)9-18/h6-7,10-11,14,18H,2-5,8-9,16H2,1H3
InChIKeySBZXEKNPSPMXJA-UHFFFAOYSA-N
XLogP3.14
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-1-(5-bromothiophen-2-yl)propyl]azepan-2-yl]methanol?
The IUPAC name of [1-[2-amino-1-(5-bromothiophen-2-yl)propyl]azepan-2-yl]methanol (CID 116634141) is [1-[2-amino-1-(5-bromothiophen-2-yl)propyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[2-amino-1-(5-bromothiophen-2-yl)propyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[2-amino-1-(5-bromothiophen-2-yl)propyl]azepan-2-yl]methanol is CC(N)C(c1ccc(Br)s1)N1CCCCCC1CO.
What is the InChIKey of [1-[2-amino-1-(5-bromothiophen-2-yl)propyl]azepan-2-yl]methanol?
The InChIKey is SBZXEKNPSPMXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2OS/c1-10(16)14(12-6-7-13(15)19-12)17-8-4-2-3-5-11(17)9-18/h6-7,10-11,14,18H,2-5,8-9,16H2,1H3.
What are the key properties of [1-[2-amino-1-(5-bromothiophen-2-yl)propyl]azepan-2-yl]methanol?
[1-[2-amino-1-(5-bromothiophen-2-yl)propyl]azepan-2-yl]methanol has a molecular weight of 347.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-amino-1-(5-bromothiophen-2-yl)propyl]azepan-2-yl]methanol is sourced from PubChem (CID 116634141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).