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

Analyze N-(1,3-dioxan-2-ylmethyl)cycloheptanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-dioxan-2-yl)-N-(1,3-dioxan-2-ylmethyl)methanamine
CID 69028218
N-(oxan-4-ylmethyl)cyclohexanamine
CID 61269562
N-(oxan-4-ylmethyl)cycloheptanamine
CID 61269563
1-cyclopropyl-N-(1,3-dioxan-2-ylmethyl)methanamine
CID 102849696
N-(cyclobutylmethyl)cycloheptanamine
CID 43298514
N-(oxolan-3-ylmethyl)cycloheptanamine
CID 43202465
2-[(cyclohexylamino)methyl]-N-methyloxan-4-amine
CID 167001317
N'-cyclohexyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54806763
N-(cyclohexylmethyl)cyclohexanamine;ethene
CID 143308482
2-[(cycloheptylamino)methyl]cyclohexan-1-ol
CID 64928206
trans-(1R,2R)-2-[(cyclohexylamino)methyl]cyclopentan-1-ol
CID 15716295
N-[(2,2,3,3-tetramethylcyclopropyl)methyl]cycloheptanamine
CID 66475934

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).