hepta-1,6-dien-4-amine;hydrochloride

C7H14ClN — CID 22138208

IUPAChepta-1,6-dien-4-amine;hydrochloride
SMILESC=CCC(N)CC=C.Cl
InChIInChI=1S/C7H13N.ClH/c1-3-5-7(8)6-4-2;/h3-4,7H,1-2,5-6,8H2;1H
InChIKeyMJSWTYJTINTJME-UHFFFAOYSA-N
MW147.65 g/mol
LogP1.89
Rot. Bonds4

About hepta-1,6-dien-4-amine;hydrochloride

hepta-1,6-dien-4-amine;hydrochloride (PubChem CID 22138208) has the molecular formula C7H14ClN and a molecular weight of 147.65 g/mol. Its IUPAC name is hepta-1,6-dien-4-amine;hydrochloride.

Molecular Properties

Compound Namehepta-1,6-dien-4-amine;hydrochloride
PubChem CID22138208
Molecular FormulaC7H14ClN
Molecular Weight147.65 g/mol
Exact Mass147.08
IUPAC Namehepta-1,6-dien-4-amine;hydrochloride
SMILESC=CCC(N)CC=C.Cl
InChIInChI=1S/C7H13N.ClH/c1-3-5-7(8)6-4-2;/h3-4,7H,1-2,5-6,8H2;1H
InChIKeyMJSWTYJTINTJME-UHFFFAOYSA-N
XLogP1.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.65
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hepta-1,6-dien-4-amine;hydrochloride?
The IUPAC name of hepta-1,6-dien-4-amine;hydrochloride (CID 22138208) is hepta-1,6-dien-4-amine;hydrochloride.
What is the SMILES notation for hepta-1,6-dien-4-amine;hydrochloride?
The canonical SMILES for hepta-1,6-dien-4-amine;hydrochloride is C=CCC(N)CC=C.Cl.
What is the InChIKey of hepta-1,6-dien-4-amine;hydrochloride?
The InChIKey is MJSWTYJTINTJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.ClH/c1-3-5-7(8)6-4-2;/h3-4,7H,1-2,5-6,8H2;1H.
What are the key properties of hepta-1,6-dien-4-amine;hydrochloride?
hepta-1,6-dien-4-amine;hydrochloride has a molecular weight of 147.65 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-dien-4-amine;hydrochloride is sourced from PubChem (CID 22138208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).