N-(1,3-dioxan-4-ylmethyl)-1-(2-methylcyclopentyl)methanamine

C12H23NO2 — CID 107418278

IUPACN-(1,3-dioxan-4-ylmethyl)-1-(2-methylcyclopentyl)methanamine
SMILESCC1CCCC1CNCC1CCOCO1
InChIInChI=1S/C12H23NO2/c1-10-3-2-4-11(10)7-13-8-12-5-6-14-9-15-12/h10-13H,2-9H2,1H3
InChIKeyZFKDBEBBXYZUPA-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.78
Rot. Bonds4

About N-(1,3-dioxan-4-ylmethyl)-1-(2-methylcyclopentyl)methanamine

N-(1,3-dioxan-4-ylmethyl)-1-(2-methylcyclopentyl)methanamine (PubChem CID 107418278) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is N-(1,3-dioxan-4-ylmethyl)-1-(2-methylcyclopentyl)methanamine.

Molecular Properties

Compound NameN-(1,3-dioxan-4-ylmethyl)-1-(2-methylcyclopentyl)methanamine
PubChem CID107418278
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC NameN-(1,3-dioxan-4-ylmethyl)-1-(2-methylcyclopentyl)methanamine
SMILESCC1CCCC1CNCC1CCOCO1
InChIInChI=1S/C12H23NO2/c1-10-3-2-4-11(10)7-13-8-12-5-6-14-9-15-12/h10-13H,2-9H2,1H3
InChIKeyZFKDBEBBXYZUPA-UHFFFAOYSA-N
XLogP1.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxan-4-ylmethyl)-1-(2-methylcyclopentyl)methanamine?
The IUPAC name of N-(1,3-dioxan-4-ylmethyl)-1-(2-methylcyclopentyl)methanamine (CID 107418278) is N-(1,3-dioxan-4-ylmethyl)-1-(2-methylcyclopentyl)methanamine.
What is the SMILES notation for N-(1,3-dioxan-4-ylmethyl)-1-(2-methylcyclopentyl)methanamine?
The canonical SMILES for N-(1,3-dioxan-4-ylmethyl)-1-(2-methylcyclopentyl)methanamine is CC1CCCC1CNCC1CCOCO1.
What is the InChIKey of N-(1,3-dioxan-4-ylmethyl)-1-(2-methylcyclopentyl)methanamine?
The InChIKey is ZFKDBEBBXYZUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10-3-2-4-11(10)7-13-8-12-5-6-14-9-15-12/h10-13H,2-9H2,1H3.
What are the key properties of N-(1,3-dioxan-4-ylmethyl)-1-(2-methylcyclopentyl)methanamine?
N-(1,3-dioxan-4-ylmethyl)-1-(2-methylcyclopentyl)methanamine has a molecular weight of 213.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxan-4-ylmethyl)-1-(2-methylcyclopentyl)methanamine is sourced from PubChem (CID 107418278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).