[4-(aminomethyl)cyclohexyl]-(3,4-dihydro-2H-pyran-6-yl)methanone

C13H21NO2 — CID 102648427

IUPAC[4-(aminomethyl)cyclohexyl]-(3,4-dihydro-2H-pyran-6-yl)methanone
SMILESNCC1CCC(C(=O)C2=CCCCO2)CC1
InChIInChI=1S/C13H21NO2/c14-9-10-4-6-11(7-5-10)13(15)12-3-1-2-8-16-12/h3,10-11H,1-2,4-9,14H2
InChIKeyPLKAVERKBVSFGH-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.01
Rot. Bonds3

About [4-(aminomethyl)cyclohexyl]-(3,4-dihydro-2H-pyran-6-yl)methanone

[4-(aminomethyl)cyclohexyl]-(3,4-dihydro-2H-pyran-6-yl)methanone (PubChem CID 102648427) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is [4-(aminomethyl)cyclohexyl]-(3,4-dihydro-2H-pyran-6-yl)methanone.

Molecular Properties

Compound Name[4-(aminomethyl)cyclohexyl]-(3,4-dihydro-2H-pyran-6-yl)methanone
PubChem CID102648427
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name[4-(aminomethyl)cyclohexyl]-(3,4-dihydro-2H-pyran-6-yl)methanone
SMILESNCC1CCC(C(=O)C2=CCCCO2)CC1
InChIInChI=1S/C13H21NO2/c14-9-10-4-6-11(7-5-10)13(15)12-3-1-2-8-16-12/h3,10-11H,1-2,4-9,14H2
InChIKeyPLKAVERKBVSFGH-UHFFFAOYSA-N
XLogP2.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)cyclohexyl]-(3,4-dihydro-2H-pyran-6-yl)methanone?
The IUPAC name of [4-(aminomethyl)cyclohexyl]-(3,4-dihydro-2H-pyran-6-yl)methanone (CID 102648427) is [4-(aminomethyl)cyclohexyl]-(3,4-dihydro-2H-pyran-6-yl)methanone.
What is the SMILES notation for [4-(aminomethyl)cyclohexyl]-(3,4-dihydro-2H-pyran-6-yl)methanone?
The canonical SMILES for [4-(aminomethyl)cyclohexyl]-(3,4-dihydro-2H-pyran-6-yl)methanone is NCC1CCC(C(=O)C2=CCCCO2)CC1.
What is the InChIKey of [4-(aminomethyl)cyclohexyl]-(3,4-dihydro-2H-pyran-6-yl)methanone?
The InChIKey is PLKAVERKBVSFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c14-9-10-4-6-11(7-5-10)13(15)12-3-1-2-8-16-12/h3,10-11H,1-2,4-9,14H2.
What are the key properties of [4-(aminomethyl)cyclohexyl]-(3,4-dihydro-2H-pyran-6-yl)methanone?
[4-(aminomethyl)cyclohexyl]-(3,4-dihydro-2H-pyran-6-yl)methanone has a molecular weight of 223.32 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)cyclohexyl]-(3,4-dihydro-2H-pyran-6-yl)methanone is sourced from PubChem (CID 102648427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).