4-[(3-bromothiophen-2-yl)methyl]-1-propan-2-ylazepan-4-ol

C14H22BrNOS — CID 65151648

IUPAC4-[(3-bromothiophen-2-yl)methyl]-1-propan-2-ylazepan-4-ol
SMILESCC(C)N1CCCC(O)(Cc2sccc2Br)CC1
InChIInChI=1S/C14H22BrNOS/c1-11(2)16-7-3-5-14(17,6-8-16)10-13-12(15)4-9-18-13/h4,9,11,17H,3,5-8,10H2,1-2H3
InChIKeyZBDLOKDOSFGCNP-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.68
Rot. Bonds3

About 4-[(3-bromothiophen-2-yl)methyl]-1-propan-2-ylazepan-4-ol

4-[(3-bromothiophen-2-yl)methyl]-1-propan-2-ylazepan-4-ol (PubChem CID 65151648) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is 4-[(3-bromothiophen-2-yl)methyl]-1-propan-2-ylazepan-4-ol.

Molecular Properties

Compound Name4-[(3-bromothiophen-2-yl)methyl]-1-propan-2-ylazepan-4-ol
PubChem CID65151648
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC Name4-[(3-bromothiophen-2-yl)methyl]-1-propan-2-ylazepan-4-ol
SMILESCC(C)N1CCCC(O)(Cc2sccc2Br)CC1
InChIInChI=1S/C14H22BrNOS/c1-11(2)16-7-3-5-14(17,6-8-16)10-13-12(15)4-9-18-13/h4,9,11,17H,3,5-8,10H2,1-2H3
InChIKeyZBDLOKDOSFGCNP-UHFFFAOYSA-N
XLogP3.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-propan-2-yl-4-(thiophen-3-ylmethyl)azepan-4-ol
CID 65151349
1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol
CID 63411417
1-[(3-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexan-1-ol
CID 65149116
4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol
CID 65328049
4-[(5-bromothiophen-2-yl)methyl]-1-propan-2-ylpiperidin-4-ol
CID 65146378
4-[(2-chlorophenyl)methyl]-1-propan-2-ylazepan-4-ol
CID 65077723
1-[(3-bromothiophen-2-yl)methyl]-3-methylcyclobutan-1-ol
CID 103564529
1-[(3-bromothiophen-2-yl)methyl]-3-cyclopropylcyclohexan-1-ol
CID 65154109
4-[(4-fluorophenyl)methyl]-1-propan-2-ylpiperidin-4-ol
CID 60895688
N-[[1-[(3-bromothiophen-2-yl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66024242
1-propan-2-yl-4-prop-2-enylazepan-4-ol
CID 79734491
4-(methylaminomethyl)-1-propan-2-ylpiperidin-4-ol
CID 39237893

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromothiophen-2-yl)methyl]-1-propan-2-ylazepan-4-ol?
The IUPAC name of 4-[(3-bromothiophen-2-yl)methyl]-1-propan-2-ylazepan-4-ol (CID 65151648) is 4-[(3-bromothiophen-2-yl)methyl]-1-propan-2-ylazepan-4-ol.
What is the SMILES notation for 4-[(3-bromothiophen-2-yl)methyl]-1-propan-2-ylazepan-4-ol?
The canonical SMILES for 4-[(3-bromothiophen-2-yl)methyl]-1-propan-2-ylazepan-4-ol is CC(C)N1CCCC(O)(Cc2sccc2Br)CC1.
What is the InChIKey of 4-[(3-bromothiophen-2-yl)methyl]-1-propan-2-ylazepan-4-ol?
The InChIKey is ZBDLOKDOSFGCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-11(2)16-7-3-5-14(17,6-8-16)10-13-12(15)4-9-18-13/h4,9,11,17H,3,5-8,10H2,1-2H3.
What are the key properties of 4-[(3-bromothiophen-2-yl)methyl]-1-propan-2-ylazepan-4-ol?
4-[(3-bromothiophen-2-yl)methyl]-1-propan-2-ylazepan-4-ol has a molecular weight of 332.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromothiophen-2-yl)methyl]-1-propan-2-ylazepan-4-ol is sourced from PubChem (CID 65151648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).