[4-(aminomethyl)-1-methylcyclohexyl] hydrogen carbonate

C9H17NO3 — CID 172908473

IUPAC[4-(aminomethyl)-1-methylcyclohexyl] hydrogen carbonate
SMILESCC1(OC(=O)O)CCC(CN)CC1
InChIInChI=1S/C9H17NO3/c1-9(13-8(11)12)4-2-7(6-10)3-5-9/h7H,2-6,10H2,1H3,(H,11,12)
InChIKeyFZIYRVDXOIUSCD-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.59
Rot. Bonds2

About [4-(aminomethyl)-1-methylcyclohexyl] hydrogen carbonate

[4-(aminomethyl)-1-methylcyclohexyl] hydrogen carbonate (PubChem CID 172908473) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is [4-(aminomethyl)-1-methylcyclohexyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(aminomethyl)-1-methylcyclohexyl] hydrogen carbonate
PubChem CID172908473
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name[4-(aminomethyl)-1-methylcyclohexyl] hydrogen carbonate
SMILESCC1(OC(=O)O)CCC(CN)CC1
InChIInChI=1S/C9H17NO3/c1-9(13-8(11)12)4-2-7(6-10)3-5-9/h7H,2-6,10H2,1H3,(H,11,12)
InChIKeyFZIYRVDXOIUSCD-UHFFFAOYSA-N
XLogP1.59
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-1-methylcyclohexyl] hydrogen carbonate?
The IUPAC name of [4-(aminomethyl)-1-methylcyclohexyl] hydrogen carbonate (CID 172908473) is [4-(aminomethyl)-1-methylcyclohexyl] hydrogen carbonate.
What is the SMILES notation for [4-(aminomethyl)-1-methylcyclohexyl] hydrogen carbonate?
The canonical SMILES for [4-(aminomethyl)-1-methylcyclohexyl] hydrogen carbonate is CC1(OC(=O)O)CCC(CN)CC1.
What is the InChIKey of [4-(aminomethyl)-1-methylcyclohexyl] hydrogen carbonate?
The InChIKey is FZIYRVDXOIUSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(13-8(11)12)4-2-7(6-10)3-5-9/h7H,2-6,10H2,1H3,(H,11,12).
What are the key properties of [4-(aminomethyl)-1-methylcyclohexyl] hydrogen carbonate?
[4-(aminomethyl)-1-methylcyclohexyl] hydrogen carbonate has a molecular weight of 187.24 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-1-methylcyclohexyl] hydrogen carbonate is sourced from PubChem (CID 172908473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).