N-methyl-N'-(4-prop-2-enylcycloheptyl)ethane-1,2-diamine

C13H26N2 — CID 166884496

IUPACN-methyl-N'-(4-prop-2-enylcycloheptyl)ethane-1,2-diamine
SMILESC=CCC1CCCC(NCCNC)CC1
InChIInChI=1S/C13H26N2/c1-3-5-12-6-4-7-13(9-8-12)15-11-10-14-2/h3,12-15H,1,4-11H2,2H3
InChIKeyUNOLBMRDESKAGK-UHFFFAOYSA-N
MW210.36 g/mol
LogP2.32
Rot. Bonds6

About N-methyl-N'-(4-prop-2-enylcycloheptyl)ethane-1,2-diamine

N-methyl-N'-(4-prop-2-enylcycloheptyl)ethane-1,2-diamine (PubChem CID 166884496) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is N-methyl-N'-(4-prop-2-enylcycloheptyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N'-(4-prop-2-enylcycloheptyl)ethane-1,2-diamine
PubChem CID166884496
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC NameN-methyl-N'-(4-prop-2-enylcycloheptyl)ethane-1,2-diamine
SMILESC=CCC1CCCC(NCCNC)CC1
InChIInChI=1S/C13H26N2/c1-3-5-12-6-4-7-13(9-8-12)15-11-10-14-2/h3,12-15H,1,4-11H2,2H3
InChIKeyUNOLBMRDESKAGK-UHFFFAOYSA-N
XLogP2.32
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-methyl-N'-(4-prop-2-enylcycloheptyl)ethane-1,2-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-(4-prop-2-enylcycloheptyl)ethane-1,2-diamine?
The IUPAC name of N-methyl-N'-(4-prop-2-enylcycloheptyl)ethane-1,2-diamine (CID 166884496) is N-methyl-N'-(4-prop-2-enylcycloheptyl)ethane-1,2-diamine.
What is the SMILES notation for N-methyl-N'-(4-prop-2-enylcycloheptyl)ethane-1,2-diamine?
The canonical SMILES for N-methyl-N'-(4-prop-2-enylcycloheptyl)ethane-1,2-diamine is C=CCC1CCCC(NCCNC)CC1.
What is the InChIKey of N-methyl-N'-(4-prop-2-enylcycloheptyl)ethane-1,2-diamine?
The InChIKey is UNOLBMRDESKAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2/c1-3-5-12-6-4-7-13(9-8-12)15-11-10-14-2/h3,12-15H,1,4-11H2,2H3.
What are the key properties of N-methyl-N'-(4-prop-2-enylcycloheptyl)ethane-1,2-diamine?
N-methyl-N'-(4-prop-2-enylcycloheptyl)ethane-1,2-diamine has a molecular weight of 210.36 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-(4-prop-2-enylcycloheptyl)ethane-1,2-diamine is sourced from PubChem (CID 166884496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).