2-(5-aminohexa-1,3-dienyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C12H21N3 — CID 73430801

IUPAC2-(5-aminohexa-1,3-dienyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(N)C=CC=CC1CCCCC(N)=N1
InChIInChI=1S/C12H21N3/c1-10(13)6-2-3-7-11-8-4-5-9-12(14)15-11/h2-3,6-7,10-11H,4-5,8-9,13H2,1H3,(H2,14,15)
InChIKeyDZZQIACEPPHFHE-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.75
Rot. Bonds3

About 2-(5-aminohexa-1,3-dienyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

2-(5-aminohexa-1,3-dienyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 73430801) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-(5-aminohexa-1,3-dienyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name2-(5-aminohexa-1,3-dienyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID73430801
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name2-(5-aminohexa-1,3-dienyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(N)C=CC=CC1CCCCC(N)=N1
InChIInChI=1S/C12H21N3/c1-10(13)6-2-3-7-11-8-4-5-9-12(14)15-11/h2-3,6-7,10-11H,4-5,8-9,13H2,1H3,(H2,14,15)
InChIKeyDZZQIACEPPHFHE-UHFFFAOYSA-N
XLogP1.75
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-aminohexa-1,3-dienyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine with MolForge

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Launch Full Analysis

Related Compounds

((E)-7-But-2-enyl)-azepan-(2Z)-ylideneamine
CID 10012278
2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 18340016
N-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine
CID 18340019
2-but-1-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 54004246
(2R)-2-[(Z)-5-methylhex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59072761
(2R)-2-[(E)-5-methylhex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59072786
(2S)-2-[(E,5R)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59908785
(2S)-2-[(Z,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59908787
2-[(Z)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59908788
(2R)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59908794
(2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59908805
(2S)-2-[(Z,5R)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59908809

Frequently Asked Questions

What is the IUPAC name of 2-(5-aminohexa-1,3-dienyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of 2-(5-aminohexa-1,3-dienyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 73430801) is 2-(5-aminohexa-1,3-dienyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for 2-(5-aminohexa-1,3-dienyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for 2-(5-aminohexa-1,3-dienyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is CC(N)C=CC=CC1CCCCC(N)=N1.
What is the InChIKey of 2-(5-aminohexa-1,3-dienyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is DZZQIACEPPHFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-10(13)6-2-3-7-11-8-4-5-9-12(14)15-11/h2-3,6-7,10-11H,4-5,8-9,13H2,1H3,(H2,14,15).
What are the key properties of 2-(5-aminohexa-1,3-dienyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
2-(5-aminohexa-1,3-dienyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 207.32 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminohexa-1,3-dienyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 73430801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).