hept-5-yn-1-amine

C7H13N — CID 11815311

IUPAChept-5-yn-1-amine
SMILESCC#CCCCCN
InChIInChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h4-8H2,1H3
InChIKeySVXFGGSGWNIWRD-UHFFFAOYSA-N
MW111.19 g/mol
LogP1.14
Rot. Bonds3

About hept-5-yn-1-amine

hept-5-yn-1-amine (PubChem CID 11815311) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is hept-5-yn-1-amine.

Molecular Properties

Compound Namehept-5-yn-1-amine
PubChem CID11815311
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Namehept-5-yn-1-amine
SMILESCC#CCCCCN
InChIInChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h4-8H2,1H3
InChIKeySVXFGGSGWNIWRD-UHFFFAOYSA-N
XLogP1.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hept-5-yn-1-amine?
The IUPAC name of hept-5-yn-1-amine (CID 11815311) is hept-5-yn-1-amine.
What is the SMILES notation for hept-5-yn-1-amine?
The canonical SMILES for hept-5-yn-1-amine is CC#CCCCCN.
What is the InChIKey of hept-5-yn-1-amine?
The InChIKey is SVXFGGSGWNIWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h4-8H2,1H3.
What are the key properties of hept-5-yn-1-amine?
hept-5-yn-1-amine has a molecular weight of 111.19 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hept-5-yn-1-amine is sourced from PubChem (CID 11815311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).