acetylene;2-[(Z)-hex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C14H24N2 — CID 142113436

IUPACacetylene;2-[(Z)-hex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC#C.CCC/C=C\CC1CCCCC(N)=N1
InChIInChI=1S/C12H22N2.C2H2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11;1-2/h4-5,11H,2-3,6-10H2,1H3,(H2,13,14);1-2H/b5-4-;
InChIKeyFUMIGZWJURXANL-MKWAYWHRSA-N
MW220.36 g/mol
LogP3.28
Rot. Bonds4

About acetylene;2-[(Z)-hex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

acetylene;2-[(Z)-hex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 142113436) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is acetylene;2-[(Z)-hex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Nameacetylene;2-[(Z)-hex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID142113436
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Nameacetylene;2-[(Z)-hex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC#C.CCC/C=C\CC1CCCCC(N)=N1
InChIInChI=1S/C12H22N2.C2H2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11;1-2/h4-5,11H,2-3,6-10H2,1H3,(H2,13,14);1-2H/b5-4-;
InChIKeyFUMIGZWJURXANL-MKWAYWHRSA-N
XLogP3.28
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;2-[(Z)-hex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of acetylene;2-[(Z)-hex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 142113436) is acetylene;2-[(Z)-hex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for acetylene;2-[(Z)-hex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for acetylene;2-[(Z)-hex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is C#C.CCC/C=C\CC1CCCCC(N)=N1.
What is the InChIKey of acetylene;2-[(Z)-hex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is FUMIGZWJURXANL-MKWAYWHRSA-N. The full InChI is InChI=1S/C12H22N2.C2H2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11;1-2/h4-5,11H,2-3,6-10H2,1H3,(H2,13,14);1-2H/b5-4-;.
What are the key properties of acetylene;2-[(Z)-hex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
acetylene;2-[(Z)-hex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 220.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[(Z)-hex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 142113436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).