2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1-N-prop-2-ynylpropane-1,2-diamine

C13H27N3 — CID 62568171

IUPAC2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1-N-prop-2-ynylpropane-1,2-diamine
SMILESC#CCNCC(C)N(CCC)CCN(C)C
InChIInChI=1S/C13H27N3/c1-6-8-14-12-13(3)16(9-7-2)11-10-15(4)5/h1,13-14H,7-12H2,2-5H3
InChIKeyQQJYWVDJSOVFBL-UHFFFAOYSA-N
MW225.38 g/mol
LogP0.87
Rot. Bonds9

About 2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1-N-prop-2-ynylpropane-1,2-diamine

2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1-N-prop-2-ynylpropane-1,2-diamine (PubChem CID 62568171) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1-N-prop-2-ynylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1-N-prop-2-ynylpropane-1,2-diamine
PubChem CID62568171
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1-N-prop-2-ynylpropane-1,2-diamine
SMILESC#CCNCC(C)N(CCC)CCN(C)C
InChIInChI=1S/C13H27N3/c1-6-8-14-12-13(3)16(9-7-2)11-10-15(4)5/h1,13-14H,7-12H2,2-5H3
InChIKeyQQJYWVDJSOVFBL-UHFFFAOYSA-N
XLogP0.87
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1-N-prop-2-ynylpropane-1,2-diamine?
The IUPAC name of 2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1-N-prop-2-ynylpropane-1,2-diamine (CID 62568171) is 2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1-N-prop-2-ynylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1-N-prop-2-ynylpropane-1,2-diamine?
The canonical SMILES for 2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1-N-prop-2-ynylpropane-1,2-diamine is C#CCNCC(C)N(CCC)CCN(C)C.
What is the InChIKey of 2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1-N-prop-2-ynylpropane-1,2-diamine?
The InChIKey is QQJYWVDJSOVFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-6-8-14-12-13(3)16(9-7-2)11-10-15(4)5/h1,13-14H,7-12H2,2-5H3.
What are the key properties of 2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1-N-prop-2-ynylpropane-1,2-diamine?
2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1-N-prop-2-ynylpropane-1,2-diamine has a molecular weight of 225.38 g/mol, XLogP of 0.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1-N-prop-2-ynylpropane-1,2-diamine is sourced from PubChem (CID 62568171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).