(2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C12H23N3 — CID 59908805

IUPAC(2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC[C@H](N)C/C=C/C[C@@H]1CCCCC(N)=N1
InChIInChI=1S/C12H23N3/c1-10(13)6-2-3-7-11-8-4-5-9-12(14)15-11/h2-3,10-11H,4-9,13H2,1H3,(H2,14,15)/b3-2+/t10-,11+/m0/s1
InChIKeyPBGULZJTYJPEAQ-ZROCKMJXSA-N
MW209.34 g/mol
LogP1.97
Rot. Bonds4

About (2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

(2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 59908805) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is (2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name(2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID59908805
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name(2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC[C@H](N)C/C=C/C[C@@H]1CCCCC(N)=N1
InChIInChI=1S/C12H23N3/c1-10(13)6-2-3-7-11-8-4-5-9-12(14)15-11/h2-3,10-11H,4-9,13H2,1H3,(H2,14,15)/b3-2+/t10-,11+/m0/s1
InChIKeyPBGULZJTYJPEAQ-ZROCKMJXSA-N
XLogP1.97
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine with MolForge

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Related Compounds

((E)-7-But-2-enyl)-azepan-(2Z)-ylideneamine
CID 10012278
hexahydro-7-(2-propenyl)-1H-azepin-2-imine, monohydrochloride
CID 17777016
7-Allyl-azepan-(2Z)-ylideneamine; hydrochloride
CID 10702801
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-(cyclohexen-1-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 18428592
2-but-3-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 23378577
2-Prop-2-enyl-2,3,4,5,6,7-hexahydroazocin-8-amine
CID 23378579
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of (2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 59908805) is (2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for (2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for (2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is C[C@H](N)C/C=C/C[C@@H]1CCCCC(N)=N1.
What is the InChIKey of (2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is PBGULZJTYJPEAQ-ZROCKMJXSA-N. The full InChI is InChI=1S/C12H23N3/c1-10(13)6-2-3-7-11-8-4-5-9-12(14)15-11/h2-3,10-11H,4-9,13H2,1H3,(H2,14,15)/b3-2+/t10-,11+/m0/s1.
What are the key properties of (2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
(2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 209.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 59908805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).