[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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Related Compounds

[1-[2-amino-1-(5-methylthiophen-2-yl)propyl]azepan-2-yl]methanol
CID 116634140
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine
CID 82747192
3-[1-[2-amino-1-(5-methylthiophen-2-yl)propyl]pyrrolidin-2-yl]propan-1-ol
CID 55076018
[1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol
CID 116634116
[1-[2-amino-1-(2-methylphenyl)butyl]azepan-2-yl]methanol
CID 116634160
1-(5-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)propan-2-amine
CID 62773231
1-(5-bromothiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine
CID 66392648
N-[[1-[2-amino-1-(5-bromothiophen-2-yl)propyl]piperidin-4-yl]methyl]acetamide
CID 102736048
[(2R)-1-(1-phenylethyl)piperidin-2-yl]methanol
CID 139769246
(5-bromothiophen-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421504
1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol
CID 114338850
4-[2-amino-1-(5-bromothiophen-2-yl)propyl]-N-methylmorpholine-3-carboxamide
CID 83106857

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).