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

C13H26ClN — CID 3049079

IUPAC4-propyl-N-prop-2-ynylheptan-4-amine;hydrochloride
SMILESC#CCNC(CCC)(CCC)CCC.Cl
InChIInChI=1S/C13H25N.ClH/c1-5-9-13(10-6-2,11-7-3)14-12-8-4;/h4,14H,5-7,9-12H2,1-3H3;1H
InChIKeyLLMCTRDPUVISRI-UHFFFAOYSA-N
MW231.81 g/mol
LogP3.77
Rot. Bonds8

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

4-propyl-N-prop-2-ynylheptan-4-amine;hydrochloride (PubChem CID 3049079) has the molecular formula C13H26ClN and a molecular weight of 231.81 g/mol. Its IUPAC name is 4-propyl-N-prop-2-ynylheptan-4-amine;hydrochloride.

Molecular Properties

Compound Name4-propyl-N-prop-2-ynylheptan-4-amine;hydrochloride
PubChem CID3049079
Molecular FormulaC13H26ClN
Molecular Weight231.81 g/mol
Exact Mass231.18
IUPAC Name4-propyl-N-prop-2-ynylheptan-4-amine;hydrochloride
SMILESC#CCNC(CCC)(CCC)CCC.Cl
InChIInChI=1S/C13H25N.ClH/c1-5-9-13(10-6-2,11-7-3)14-12-8-4;/h4,14H,5-7,9-12H2,1-3H3;1H
InChIKeyLLMCTRDPUVISRI-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.81
LogP ≤ 53.77
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;hydrochloride?
The IUPAC name of 4-propyl-N-prop-2-ynylheptan-4-amine;hydrochloride (CID 3049079) is 4-propyl-N-prop-2-ynylheptan-4-amine;hydrochloride.
What is the SMILES notation for 4-propyl-N-prop-2-ynylheptan-4-amine;hydrochloride?
The canonical SMILES for 4-propyl-N-prop-2-ynylheptan-4-amine;hydrochloride is C#CCNC(CCC)(CCC)CCC.Cl.
What is the InChIKey of 4-propyl-N-prop-2-ynylheptan-4-amine;hydrochloride?
The InChIKey is LLMCTRDPUVISRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N.ClH/c1-5-9-13(10-6-2,11-7-3)14-12-8-4;/h4,14H,5-7,9-12H2,1-3H3;1H.
What are the key properties of 4-propyl-N-prop-2-ynylheptan-4-amine;hydrochloride?
4-propyl-N-prop-2-ynylheptan-4-amine;hydrochloride has a molecular weight of 231.81 g/mol, XLogP of 3.77, 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;hydrochloride is sourced from PubChem (CID 3049079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).