4-propyl-N-prop-2-ynylheptan-4-amine

C13H25N — CID 3049080

IUPAC4-propyl-N-prop-2-ynylheptan-4-amine
SMILESC#CCNC(CCC)(CCC)CCC
InChIInChI=1S/C13H25N/c1-5-9-13(10-6-2,11-7-3)14-12-8-4/h4,14H,5-7,9-12H2,1-3H3
InChIKeyPWBPWDVACUYDGH-UHFFFAOYSA-N
MW195.35 g/mol
LogP3.35
Rot. Bonds8

About 4-propyl-N-prop-2-ynylheptan-4-amine

4-propyl-N-prop-2-ynylheptan-4-amine (PubChem CID 3049080) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is 4-propyl-N-prop-2-ynylheptan-4-amine.

Molecular Properties

Compound Name4-propyl-N-prop-2-ynylheptan-4-amine
PubChem CID3049080
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name4-propyl-N-prop-2-ynylheptan-4-amine
SMILESC#CCNC(CCC)(CCC)CCC
InChIInChI=1S/C13H25N/c1-5-9-13(10-6-2,11-7-3)14-12-8-4/h4,14H,5-7,9-12H2,1-3H3
InChIKeyPWBPWDVACUYDGH-UHFFFAOYSA-N
XLogP3.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-N-prop-2-ynylheptan-4-amine?
The IUPAC name of 4-propyl-N-prop-2-ynylheptan-4-amine (CID 3049080) is 4-propyl-N-prop-2-ynylheptan-4-amine.
What is the SMILES notation for 4-propyl-N-prop-2-ynylheptan-4-amine?
The canonical SMILES for 4-propyl-N-prop-2-ynylheptan-4-amine is C#CCNC(CCC)(CCC)CCC.
What is the InChIKey of 4-propyl-N-prop-2-ynylheptan-4-amine?
The InChIKey is PWBPWDVACUYDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N/c1-5-9-13(10-6-2,11-7-3)14-12-8-4/h4,14H,5-7,9-12H2,1-3H3.
What are the key properties of 4-propyl-N-prop-2-ynylheptan-4-amine?
4-propyl-N-prop-2-ynylheptan-4-amine has a molecular weight of 195.35 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-N-prop-2-ynylheptan-4-amine is sourced from PubChem (CID 3049080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).