1-[[(5-bromofuran-2-yl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol

C14H22BrNO2 — CID 65116857

IUPAC1-[[(5-bromofuran-2-yl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC(O)(CNCc2ccc(Br)o2)CC1
InChIInChI=1S/C14H22BrNO2/c1-13(2)5-7-14(17,8-6-13)10-16-9-11-3-4-12(15)18-11/h3-4,16-17H,5-10H2,1-2H3
InChIKeyXBIOUPIYCCLGPN-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.46
Rot. Bonds4

About 1-[[(5-bromofuran-2-yl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol

1-[[(5-bromofuran-2-yl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol (PubChem CID 65116857) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-[[(5-bromofuran-2-yl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(5-bromofuran-2-yl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
PubChem CID65116857
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name1-[[(5-bromofuran-2-yl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC(O)(CNCc2ccc(Br)o2)CC1
InChIInChI=1S/C14H22BrNO2/c1-13(2)5-7-14(17,8-6-13)10-16-9-11-3-4-12(15)18-11/h3-4,16-17H,5-10H2,1-2H3
InChIKeyXBIOUPIYCCLGPN-UHFFFAOYSA-N
XLogP3.46
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(5-chlorofuran-2-yl)methylamino]methyl]cyclobutan-1-ol
CID 115621585
2,6-dibromo-4-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol
CID 107740849
N-[(5-bromofuran-2-yl)methyl]-1-cyclohexylmethanamine
CID 43215825
1-[[(5-chlorofuran-2-yl)methylamino]methyl]cyclohexan-1-ol
CID 62867945
1-[[(2-chlorophenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 65115350
1-[[(4,5-dibromofuran-2-yl)methylamino]methyl]-4-ethylcyclohexan-1-ol
CID 65115953
4,4-dimethyl-1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexan-1-ol
CID 65115591
4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol
CID 111467012
1-[[(3,5-dichlorophenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 65117143
N-[(5-bromofuran-2-yl)methyl]-2-cyclopentylethanamine
CID 60732893
1-(5-bromofuran-2-yl)-N-methylmethanamine
CID 16787243
5-[[(1-hydroxycyclohexyl)methylamino]methyl]furan-2-carboxylic acid
CID 65107448

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-bromofuran-2-yl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of 1-[[(5-bromofuran-2-yl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol (CID 65116857) is 1-[[(5-bromofuran-2-yl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[[(5-bromofuran-2-yl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-[[(5-bromofuran-2-yl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol is CC1(C)CCC(O)(CNCc2ccc(Br)o2)CC1.
What is the InChIKey of 1-[[(5-bromofuran-2-yl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
The InChIKey is XBIOUPIYCCLGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-13(2)5-7-14(17,8-6-13)10-16-9-11-3-4-12(15)18-11/h3-4,16-17H,5-10H2,1-2H3.
What are the key properties of 1-[[(5-bromofuran-2-yl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
1-[[(5-bromofuran-2-yl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 316.24 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-bromofuran-2-yl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 65116857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).