N-(1,3-dioxan-2-ylmethyl)cycloheptanamine

C12H23NO2 — CID 102849684

IUPACN-(1,3-dioxan-2-ylmethyl)cycloheptanamine
SMILESC1CCCC(NCC2OCCCO2)CC1
InChIInChI=1S/C12H23NO2/c1-2-4-7-11(6-3-1)13-10-12-14-8-5-9-15-12/h11-13H,1-10H2
InChIKeyXRAIPKPAQGJBFV-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.06
Rot. Bonds3

About N-(1,3-dioxan-2-ylmethyl)cycloheptanamine

N-(1,3-dioxan-2-ylmethyl)cycloheptanamine (PubChem CID 102849684) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is N-(1,3-dioxan-2-ylmethyl)cycloheptanamine.

Molecular Properties

Compound NameN-(1,3-dioxan-2-ylmethyl)cycloheptanamine
PubChem CID102849684
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC NameN-(1,3-dioxan-2-ylmethyl)cycloheptanamine
SMILESC1CCCC(NCC2OCCCO2)CC1
InChIInChI=1S/C12H23NO2/c1-2-4-7-11(6-3-1)13-10-12-14-8-5-9-15-12/h11-13H,1-10H2
InChIKeyXRAIPKPAQGJBFV-UHFFFAOYSA-N
XLogP2.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.06
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-2-ylmethyl)cycloheptanamine?
The IUPAC name of N-(1,3-dioxan-2-ylmethyl)cycloheptanamine (CID 102849684) is N-(1,3-dioxan-2-ylmethyl)cycloheptanamine.
What is the SMILES notation for N-(1,3-dioxan-2-ylmethyl)cycloheptanamine?
The canonical SMILES for N-(1,3-dioxan-2-ylmethyl)cycloheptanamine is C1CCCC(NCC2OCCCO2)CC1.
What is the InChIKey of N-(1,3-dioxan-2-ylmethyl)cycloheptanamine?
The InChIKey is XRAIPKPAQGJBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-2-4-7-11(6-3-1)13-10-12-14-8-5-9-15-12/h11-13H,1-10H2.
What are the key properties of N-(1,3-dioxan-2-ylmethyl)cycloheptanamine?
N-(1,3-dioxan-2-ylmethyl)cycloheptanamine has a molecular weight of 213.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxan-2-ylmethyl)cycloheptanamine is sourced from PubChem (CID 102849684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).