5-(3-aminocyclohexen-1-yl)-N-methyl-3,4-dihydro-2H-azepin-6-amine

C13H21N3 — CID 143951585

IUPAC5-(3-aminocyclohexen-1-yl)-N-methyl-3,4-dihydro-2H-azepin-6-amine
SMILESCNC1=C(C2=CC(N)CCC2)CCCN=C1
InChIInChI=1S/C13H21N3/c1-15-13-9-16-7-3-6-12(13)10-4-2-5-11(14)8-10/h8-9,11,15H,2-7,14H2,1H3
InChIKeyRLJMGPFPTHYDPR-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.76
Rot. Bonds2

About 5-(3-aminocyclohexen-1-yl)-N-methyl-3,4-dihydro-2H-azepin-6-amine

5-(3-aminocyclohexen-1-yl)-N-methyl-3,4-dihydro-2H-azepin-6-amine (PubChem CID 143951585) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 5-(3-aminocyclohexen-1-yl)-N-methyl-3,4-dihydro-2H-azepin-6-amine.

Molecular Properties

Compound Name5-(3-aminocyclohexen-1-yl)-N-methyl-3,4-dihydro-2H-azepin-6-amine
PubChem CID143951585
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name5-(3-aminocyclohexen-1-yl)-N-methyl-3,4-dihydro-2H-azepin-6-amine
SMILESCNC1=C(C2=CC(N)CCC2)CCCN=C1
InChIInChI=1S/C13H21N3/c1-15-13-9-16-7-3-6-12(13)10-4-2-5-11(14)8-10/h8-9,11,15H,2-7,14H2,1H3
InChIKeyRLJMGPFPTHYDPR-UHFFFAOYSA-N
XLogP1.76
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminocyclohexen-1-yl)-N-methyl-3,4-dihydro-2H-azepin-6-amine?
The IUPAC name of 5-(3-aminocyclohexen-1-yl)-N-methyl-3,4-dihydro-2H-azepin-6-amine (CID 143951585) is 5-(3-aminocyclohexen-1-yl)-N-methyl-3,4-dihydro-2H-azepin-6-amine.
What is the SMILES notation for 5-(3-aminocyclohexen-1-yl)-N-methyl-3,4-dihydro-2H-azepin-6-amine?
The canonical SMILES for 5-(3-aminocyclohexen-1-yl)-N-methyl-3,4-dihydro-2H-azepin-6-amine is CNC1=C(C2=CC(N)CCC2)CCCN=C1.
What is the InChIKey of 5-(3-aminocyclohexen-1-yl)-N-methyl-3,4-dihydro-2H-azepin-6-amine?
The InChIKey is RLJMGPFPTHYDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-15-13-9-16-7-3-6-12(13)10-4-2-5-11(14)8-10/h8-9,11,15H,2-7,14H2,1H3.
What are the key properties of 5-(3-aminocyclohexen-1-yl)-N-methyl-3,4-dihydro-2H-azepin-6-amine?
5-(3-aminocyclohexen-1-yl)-N-methyl-3,4-dihydro-2H-azepin-6-amine has a molecular weight of 219.33 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminocyclohexen-1-yl)-N-methyl-3,4-dihydro-2H-azepin-6-amine is sourced from PubChem (CID 143951585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).