hepta-3,6-dien-2-amine

C7H13N — CID 91369708

IUPAChepta-3,6-dien-2-amine
SMILESC=CCC=CC(C)N
InChIInChI=1S/C7H13N/c1-3-4-5-6-7(2)8/h3,5-7H,1,4,8H2,2H3
InChIKeyUMSHRLOOIOKYAG-UHFFFAOYSA-N
MW111.19 g/mol
LogP1.47
Rot. Bonds3

About hepta-3,6-dien-2-amine

hepta-3,6-dien-2-amine (PubChem CID 91369708) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is hepta-3,6-dien-2-amine.

Molecular Properties

Compound Namehepta-3,6-dien-2-amine
PubChem CID91369708
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Namehepta-3,6-dien-2-amine
SMILESC=CCC=CC(C)N
InChIInChI=1S/C7H13N/c1-3-4-5-6-7(2)8/h3,5-7H,1,4,8H2,2H3
InChIKeyUMSHRLOOIOKYAG-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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But-3-en-2-amine
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But-3-en-2-amine hydrochloride
CID 18185425
(2R)-But-3-en-2-amine
CID 21082342
Pent-3-en-1-amine hydrochloride
CID 54593494
(2E)-pent-2-en-1-amine hydrochloride
CID 121552531
Cyclopent-3-en-1-amine
CID 2756396
(2R,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrole
CID 7003739
2-Hexenylamine
CID 10492355

Frequently Asked Questions

What is the IUPAC name of hepta-3,6-dien-2-amine?
The IUPAC name of hepta-3,6-dien-2-amine (CID 91369708) is hepta-3,6-dien-2-amine.
What is the SMILES notation for hepta-3,6-dien-2-amine?
The canonical SMILES for hepta-3,6-dien-2-amine is C=CCC=CC(C)N.
What is the InChIKey of hepta-3,6-dien-2-amine?
The InChIKey is UMSHRLOOIOKYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-3-4-5-6-7(2)8/h3,5-7H,1,4,8H2,2H3.
What are the key properties of hepta-3,6-dien-2-amine?
hepta-3,6-dien-2-amine has a molecular weight of 111.19 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-3,6-dien-2-amine is sourced from PubChem (CID 91369708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).