N-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine

C9H16N2 — CID 78909166

IUPACN-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC=CCNC1=NCCCCC1
InChIInChI=1S/C9H16N2/c1-2-7-10-9-6-4-3-5-8-11-9/h2H,1,3-8H2,(H,10,11)
InChIKeyVHTDCJZCXUNQBG-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.73
Rot. Bonds2

About N-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 78909166) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is N-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID78909166
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC NameN-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC=CCNC1=NCCCCC1
InChIInChI=1S/C9H16N2/c1-2-7-10-9-6-4-3-5-8-11-9/h2H,1,3-8H2,(H,10,11)
InChIKeyVHTDCJZCXUNQBG-UHFFFAOYSA-N
XLogP1.73
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 78909166) is N-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is C=CCNC1=NCCCCC1.
What is the InChIKey of N-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is VHTDCJZCXUNQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-2-7-10-9-6-4-3-5-8-11-9/h2H,1,3-8H2,(H,10,11).
What are the key properties of N-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 152.24 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 78909166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).