N-[(7-methylidene-3,4,5,6-tetrahydroazepin-4-yl)methyl]propan-2-amine

C11H20N2 — CID 166686733

IUPACN-[(7-methylidene-3,4,5,6-tetrahydroazepin-4-yl)methyl]propan-2-amine
SMILESC=C1CCC(CNC(C)C)CC=N1
InChIInChI=1S/C11H20N2/c1-9(2)13-8-11-5-4-10(3)12-7-6-11/h7,9,11,13H,3-6,8H2,1-2H3
InChIKeyWRIUQHBEZRWYKM-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.37
Rot. Bonds3

About N-[(7-methylidene-3,4,5,6-tetrahydroazepin-4-yl)methyl]propan-2-amine

N-[(7-methylidene-3,4,5,6-tetrahydroazepin-4-yl)methyl]propan-2-amine (PubChem CID 166686733) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is N-[(7-methylidene-3,4,5,6-tetrahydroazepin-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(7-methylidene-3,4,5,6-tetrahydroazepin-4-yl)methyl]propan-2-amine
PubChem CID166686733
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC NameN-[(7-methylidene-3,4,5,6-tetrahydroazepin-4-yl)methyl]propan-2-amine
SMILESC=C1CCC(CNC(C)C)CC=N1
InChIInChI=1S/C11H20N2/c1-9(2)13-8-11-5-4-10(3)12-7-6-11/h7,9,11,13H,3-6,8H2,1-2H3
InChIKeyWRIUQHBEZRWYKM-UHFFFAOYSA-N
XLogP2.37
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(7-methylidene-3,4,5,6-tetrahydroazepin-4-yl)methyl]propan-2-amine?
The IUPAC name of N-[(7-methylidene-3,4,5,6-tetrahydroazepin-4-yl)methyl]propan-2-amine (CID 166686733) is N-[(7-methylidene-3,4,5,6-tetrahydroazepin-4-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(7-methylidene-3,4,5,6-tetrahydroazepin-4-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(7-methylidene-3,4,5,6-tetrahydroazepin-4-yl)methyl]propan-2-amine is C=C1CCC(CNC(C)C)CC=N1.
What is the InChIKey of N-[(7-methylidene-3,4,5,6-tetrahydroazepin-4-yl)methyl]propan-2-amine?
The InChIKey is WRIUQHBEZRWYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-9(2)13-8-11-5-4-10(3)12-7-6-11/h7,9,11,13H,3-6,8H2,1-2H3.
What are the key properties of N-[(7-methylidene-3,4,5,6-tetrahydroazepin-4-yl)methyl]propan-2-amine?
N-[(7-methylidene-3,4,5,6-tetrahydroazepin-4-yl)methyl]propan-2-amine has a molecular weight of 180.29 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methylidene-3,4,5,6-tetrahydroazepin-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 166686733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).