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

C10H18N2 — CID 23378577

IUPAC2-but-3-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC=CCCC1CCCCC(N)=N1
InChIInChI=1S/C10H18N2/c1-2-3-6-9-7-4-5-8-10(11)12-9/h2,9H,1,3-8H2,(H2,11,12)
InChIKeyPLWIRDPAOGPRFR-UHFFFAOYSA-N
MW166.27 g/mol
LogP2.25
Rot. Bonds3

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

2-but-3-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 23378577) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 2-but-3-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name2-but-3-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID23378577
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name2-but-3-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC=CCCC1CCCCC(N)=N1
InChIInChI=1S/C10H18N2/c1-2-3-6-9-7-4-5-8-10(11)12-9/h2,9H,1,3-8H2,(H2,11,12)
InChIKeyPLWIRDPAOGPRFR-UHFFFAOYSA-N
XLogP2.25
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
2-(cyclohexen-1-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 18428592
N-(2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)hydroxylamine
CID 23378576
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
N-[(2R)-2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine
CID 59908783
(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 2-but-3-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of 2-but-3-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 23378577) is 2-but-3-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for 2-but-3-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for 2-but-3-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is C=CCCC1CCCCC(N)=N1.
What is the InChIKey of 2-but-3-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is PLWIRDPAOGPRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-2-3-6-9-7-4-5-8-10(11)12-9/h2,9H,1,3-8H2,(H2,11,12).
What are the key properties of 2-but-3-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
2-but-3-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 166.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 23378577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).