[1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol

C14H23BrN2OS — CID 111114765

IUPAC[1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1CCCCNCc1ccc(Br)s1
InChIInChI=1S/C14H23BrN2OS/c15-14-6-5-13(19-14)10-16-7-1-2-8-17-9-3-4-12(17)11-18/h5-6,12,16,18H,1-4,7-11H2
InChIKeyVYZJZCYQHFUNKT-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.84
Rot. Bonds8

About [1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol

[1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol (PubChem CID 111114765) has the molecular formula C14H23BrN2OS and a molecular weight of 347.32 g/mol. Its IUPAC name is [1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol
PubChem CID111114765
Molecular FormulaC14H23BrN2OS
Molecular Weight347.32 g/mol
Exact Mass346.07
IUPAC Name[1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1CCCCNCc1ccc(Br)s1
InChIInChI=1S/C14H23BrN2OS/c15-14-6-5-13(19-14)10-16-7-1-2-8-17-9-3-4-12(17)11-18/h5-6,12,16,18H,1-4,7-11H2
InChIKeyVYZJZCYQHFUNKT-UHFFFAOYSA-N
XLogP2.84
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 78942538
N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28658161
[1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol
CID 111114718
[1-[4-[(5-phenylfuran-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol
CID 119128697
N-[(5-bromothiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine
CID 62416869
[1-[4-[(2-methyl-3-pyridinyl)methylamino]butyl]pyrrolidin-2-yl]methanol
CID 111114758
[1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol
CID 111114761
[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
CID 111448331
[1-[4-(1H-indol-4-ylmethylamino)butyl]pyrrolidin-2-yl]methanol
CID 119128688
1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
CID 97016233
N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine
CID 106844681
2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid
CID 82886267

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol (CID 111114765) is [1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol is OCC1CCCN1CCCCNCc1ccc(Br)s1.
What is the InChIKey of [1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol?
The InChIKey is VYZJZCYQHFUNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2OS/c15-14-6-5-13(19-14)10-16-7-1-2-8-17-9-3-4-12(17)11-18/h5-6,12,16,18H,1-4,7-11H2.
What are the key properties of [1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol?
[1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol has a molecular weight of 347.32 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 111114765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).