[1-(aminomethyl)-4-methylcyclohexyl]-(3-bromofuran-2-yl)methanone

C13H18BrNO2 — CID 116604105

IUPAC[1-(aminomethyl)-4-methylcyclohexyl]-(3-bromofuran-2-yl)methanone
SMILESCC1CCC(CN)(C(=O)c2occc2Br)CC1
InChIInChI=1S/C13H18BrNO2/c1-9-2-5-13(8-15,6-3-9)12(16)11-10(14)4-7-17-11/h4,7,9H,2-3,5-6,8,15H2,1H3
InChIKeyAHCRMAXZNFPTNJ-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.38
Rot. Bonds3

About [1-(aminomethyl)-4-methylcyclohexyl]-(3-bromofuran-2-yl)methanone

[1-(aminomethyl)-4-methylcyclohexyl]-(3-bromofuran-2-yl)methanone (PubChem CID 116604105) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is [1-(aminomethyl)-4-methylcyclohexyl]-(3-bromofuran-2-yl)methanone.

Molecular Properties

Compound Name[1-(aminomethyl)-4-methylcyclohexyl]-(3-bromofuran-2-yl)methanone
PubChem CID116604105
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name[1-(aminomethyl)-4-methylcyclohexyl]-(3-bromofuran-2-yl)methanone
SMILESCC1CCC(CN)(C(=O)c2occc2Br)CC1
InChIInChI=1S/C13H18BrNO2/c1-9-2-5-13(8-15,6-3-9)12(16)11-10(14)4-7-17-11/h4,7,9H,2-3,5-6,8,15H2,1H3
InChIKeyAHCRMAXZNFPTNJ-UHFFFAOYSA-N
XLogP3.38
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-((Dimethylamino)methyl)-1-(2-furyl)-1-butanone
CID 413362
(2R)-2-[(dimethylamino)methyl]-1-(furan-2-yl)butan-1-one
CID 3246189
(3-Bromofuran-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105101664
2-[(3-Bromofuran-2-yl)-fluoromethyl]-3-methylbutan-1-amine
CID 107443652
2-(3-Bromofuran-2-yl)-2-fluoro-3,3-dimethylbutan-1-amine
CID 112566673
(3-Bromofuran-2-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 116572849
3-Azabicyclo[3.3.1]nonan-7-yl-(3-bromofuran-2-yl)methanone
CID 25094464
3-Amino-1-[5-(3-bromophenyl)furan-2-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 70365516
4-Amino-1-(furan-2-yl)-3-methylbutan-1-one
CID 116596707
[1-(Furan-2-ylmethyl)cyclohexyl]methanamine
CID 62998872
[4-Tert-butyl-1-(furan-2-ylmethyl)cyclohexyl]methanamine
CID 62999053
[4-Butyl-1-(furan-2-ylmethyl)cyclohexyl]methanamine
CID 63523043

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4-methylcyclohexyl]-(3-bromofuran-2-yl)methanone?
The IUPAC name of [1-(aminomethyl)-4-methylcyclohexyl]-(3-bromofuran-2-yl)methanone (CID 116604105) is [1-(aminomethyl)-4-methylcyclohexyl]-(3-bromofuran-2-yl)methanone.
What is the SMILES notation for [1-(aminomethyl)-4-methylcyclohexyl]-(3-bromofuran-2-yl)methanone?
The canonical SMILES for [1-(aminomethyl)-4-methylcyclohexyl]-(3-bromofuran-2-yl)methanone is CC1CCC(CN)(C(=O)c2occc2Br)CC1.
What is the InChIKey of [1-(aminomethyl)-4-methylcyclohexyl]-(3-bromofuran-2-yl)methanone?
The InChIKey is AHCRMAXZNFPTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9-2-5-13(8-15,6-3-9)12(16)11-10(14)4-7-17-11/h4,7,9H,2-3,5-6,8,15H2,1H3.
What are the key properties of [1-(aminomethyl)-4-methylcyclohexyl]-(3-bromofuran-2-yl)methanone?
[1-(aminomethyl)-4-methylcyclohexyl]-(3-bromofuran-2-yl)methanone has a molecular weight of 300.20 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-methylcyclohexyl]-(3-bromofuran-2-yl)methanone is sourced from PubChem (CID 116604105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).