2-[4-[2-amino-1-(4-bromothiophen-2-yl)propyl]-1,4-diazepan-1-yl]ethanol

C14H24BrN3OS — CID 107214147

IUPAC2-[4-[2-amino-1-(4-bromothiophen-2-yl)propyl]-1,4-diazepan-1-yl]ethanol
SMILESCC(N)C(c1cc(Br)cs1)N1CCCN(CCO)CC1
InChIInChI=1S/C14H24BrN3OS/c1-11(16)14(13-9-12(15)10-20-13)18-4-2-3-17(5-6-18)7-8-19/h9-11,14,19H,2-8,16H2,1H3
InChIKeySNTXQMMJWGGNNE-UHFFFAOYSA-N
MW362.34 g/mol
LogP1.90
Rot. Bonds5

About 2-[4-[2-amino-1-(4-bromothiophen-2-yl)propyl]-1,4-diazepan-1-yl]ethanol

2-[4-[2-amino-1-(4-bromothiophen-2-yl)propyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107214147) has the molecular formula C14H24BrN3OS and a molecular weight of 362.34 g/mol. Its IUPAC name is 2-[4-[2-amino-1-(4-bromothiophen-2-yl)propyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-amino-1-(4-bromothiophen-2-yl)propyl]-1,4-diazepan-1-yl]ethanol
PubChem CID107214147
Molecular FormulaC14H24BrN3OS
Molecular Weight362.34 g/mol
Exact Mass361.08
IUPAC Name2-[4-[2-amino-1-(4-bromothiophen-2-yl)propyl]-1,4-diazepan-1-yl]ethanol
SMILESCC(N)C(c1cc(Br)cs1)N1CCCN(CCO)CC1
InChIInChI=1S/C14H24BrN3OS/c1-11(16)14(13-9-12(15)10-20-13)18-4-2-3-17(5-6-18)7-8-19/h9-11,14,19H,2-8,16H2,1H3
InChIKeySNTXQMMJWGGNNE-UHFFFAOYSA-N
XLogP1.90
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-1-(4-bromothiophen-2-yl)propyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[2-amino-1-(4-bromothiophen-2-yl)propyl]-1,4-diazepan-1-yl]ethanol (CID 107214147) is 2-[4-[2-amino-1-(4-bromothiophen-2-yl)propyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-amino-1-(4-bromothiophen-2-yl)propyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-amino-1-(4-bromothiophen-2-yl)propyl]-1,4-diazepan-1-yl]ethanol is CC(N)C(c1cc(Br)cs1)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-[2-amino-1-(4-bromothiophen-2-yl)propyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is SNTXQMMJWGGNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3OS/c1-11(16)14(13-9-12(15)10-20-13)18-4-2-3-17(5-6-18)7-8-19/h9-11,14,19H,2-8,16H2,1H3.
What are the key properties of 2-[4-[2-amino-1-(4-bromothiophen-2-yl)propyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[2-amino-1-(4-bromothiophen-2-yl)propyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 362.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-1-(4-bromothiophen-2-yl)propyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107214147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).