3-methyl-N-propylbut-3-en-1-amine

C8H17N — CID 62548655

IUPAC3-methyl-N-propylbut-3-en-1-amine
SMILESC=C(C)CCNCCC
InChIInChI=1S/C8H17N/c1-4-6-9-7-5-8(2)3/h9H,2,4-7H2,1,3H3
InChIKeyPWMOGRBQAYOFGO-UHFFFAOYSA-N
MW127.23 g/mol
LogP1.95
Rot. Bonds5

About 3-methyl-N-propylbut-3-en-1-amine

3-methyl-N-propylbut-3-en-1-amine (PubChem CID 62548655) has the molecular formula C8H17N and a molecular weight of 127.23 g/mol. Its IUPAC name is 3-methyl-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-propylbut-3-en-1-amine
PubChem CID62548655
Molecular FormulaC8H17N
Molecular Weight127.23 g/mol
Exact Mass127.14
IUPAC Name3-methyl-N-propylbut-3-en-1-amine
SMILESC=C(C)CCNCCC
InChIInChI=1S/C8H17N/c1-4-6-9-7-5-8(2)3/h9H,2,4-7H2,1,3H3
InChIKeyPWMOGRBQAYOFGO-UHFFFAOYSA-N
XLogP1.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-propylbut-3-en-1-amine?
The IUPAC name of 3-methyl-N-propylbut-3-en-1-amine (CID 62548655) is 3-methyl-N-propylbut-3-en-1-amine.
What is the SMILES notation for 3-methyl-N-propylbut-3-en-1-amine?
The canonical SMILES for 3-methyl-N-propylbut-3-en-1-amine is C=C(C)CCNCCC.
What is the InChIKey of 3-methyl-N-propylbut-3-en-1-amine?
The InChIKey is PWMOGRBQAYOFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N/c1-4-6-9-7-5-8(2)3/h9H,2,4-7H2,1,3H3.
What are the key properties of 3-methyl-N-propylbut-3-en-1-amine?
3-methyl-N-propylbut-3-en-1-amine has a molecular weight of 127.23 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-propylbut-3-en-1-amine is sourced from PubChem (CID 62548655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).