N-[2-(cyclohexen-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C14H24N2 — CID 2997637

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC1=C(CCNC2=NCCCCC2)CCCC1
InChIInChI=1S/C14H24N2/c1-3-7-13(8-4-1)10-12-16-14-9-5-2-6-11-15-14/h7H,1-6,8-12H2,(H,15,16)
InChIKeyYMNIENAYMIMJBW-UHFFFAOYSA-N
MW220.36 g/mol
LogP3.44
Rot. Bonds3

About N-[2-(cyclohexen-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[2-(cyclohexen-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 2997637) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID2997637
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC1=C(CCNC2=NCCCCC2)CCCC1
InChIInChI=1S/C14H24N2/c1-3-7-13(8-4-1)10-12-16-14-9-5-2-6-11-15-14/h7H,1-6,8-12H2,(H,15,16)
InChIKeyYMNIENAYMIMJBW-UHFFFAOYSA-N
XLogP3.44
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.44
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-[2-(cyclohexen-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 2997637) is N-[2-(cyclohexen-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is C1=C(CCNC2=NCCCCC2)CCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is YMNIENAYMIMJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2/c1-3-7-13(8-4-1)10-12-16-14-9-5-2-6-11-15-14/h7H,1-6,8-12H2,(H,15,16).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[2-(cyclohexen-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 220.36 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 2997637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).