1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol

C13H19Br2NOS — CID 102836156

IUPAC1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol
SMILESOC1(CNCc2cc(Br)c(Br)s2)CCCCCC1
InChIInChI=1S/C13H19Br2NOS/c14-11-7-10(18-12(11)15)8-16-9-13(17)5-3-1-2-4-6-13/h7,16-17H,1-6,8-9H2
InChIKeyPXDOQLBGSYKSBD-UHFFFAOYSA-N
MW397.18 g/mol
LogP4.45
Rot. Bonds4

About 1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol

1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol (PubChem CID 102836156) has the molecular formula C13H19Br2NOS and a molecular weight of 397.18 g/mol. Its IUPAC name is 1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol
PubChem CID102836156
Molecular FormulaC13H19Br2NOS
Molecular Weight397.18 g/mol
Exact Mass394.96
IUPAC Name1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol
SMILESOC1(CNCc2cc(Br)c(Br)s2)CCCCCC1
InChIInChI=1S/C13H19Br2NOS/c14-11-7-10(18-12(11)15)8-16-9-13(17)5-3-1-2-4-6-13/h7,16-17H,1-6,8-9H2
InChIKeyPXDOQLBGSYKSBD-UHFFFAOYSA-N
XLogP4.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cyclopentan-1-ol
CID 102836123
[1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cyclopropyl]methanol
CID 102836979
(3R)-3-[[(4-bromo-5-chlorothiophen-2-yl)methylamino]methyl]thiolan-3-ol
CID 99833176
[1-[[(4-bromo-5-chlorothiophen-2-yl)methylamino]methyl]cyclohexyl]methanol
CID 102837247
1-[[(4-bromo-5-chlorothiophen-2-yl)methylamino]methyl]-4-ethylcyclohexan-1-ol
CID 102836147
1-[(thiophen-2-ylmethylamino)methyl]cyclopentan-1-ol
CID 63934542
1-[[(2-bromophenyl)methylamino]methyl]cyclopentan-1-ol
CID 63931838
1-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]cyclopentan-1-ol
CID 63931851
1-[[(2-bromo-5-methoxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 60969780
1-[[(3,5-dibromo-2-pyridinyl)methylamino]methyl]cyclopentan-1-ol
CID 113393726
methyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate
CID 82887983
1-[(thiophen-2-ylmethylamino)methyl]cyclobutan-1-ol
CID 115621566

Frequently Asked Questions

What is the IUPAC name of 1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol (CID 102836156) is 1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol is OC1(CNCc2cc(Br)c(Br)s2)CCCCCC1.
What is the InChIKey of 1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol?
The InChIKey is PXDOQLBGSYKSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NOS/c14-11-7-10(18-12(11)15)8-16-9-13(17)5-3-1-2-4-6-13/h7,16-17H,1-6,8-9H2.
What are the key properties of 1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol?
1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol has a molecular weight of 397.18 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 102836156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).