5-bromo-4-N-ethyl-4-N-prop-2-ynylpyridine-3,4-diamine

C10H12BrN3 — CID 130847903

IUPAC5-bromo-4-N-ethyl-4-N-prop-2-ynylpyridine-3,4-diamine
SMILESC#CCN(CC)c1c(N)cncc1Br
InChIInChI=1S/C10H12BrN3/c1-3-5-14(4-2)10-8(11)6-13-7-9(10)12/h1,6-7H,4-5,12H2,2H3
InChIKeyBLTSYYRYPCZRGI-UHFFFAOYSA-N
MW254.13 g/mol
LogP1.89
Rot. Bonds3

About 5-bromo-4-N-ethyl-4-N-prop-2-ynylpyridine-3,4-diamine

5-bromo-4-N-ethyl-4-N-prop-2-ynylpyridine-3,4-diamine (PubChem CID 130847903) has the molecular formula C10H12BrN3 and a molecular weight of 254.13 g/mol. Its IUPAC name is 5-bromo-4-N-ethyl-4-N-prop-2-ynylpyridine-3,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-ethyl-4-N-prop-2-ynylpyridine-3,4-diamine
PubChem CID130847903
Molecular FormulaC10H12BrN3
Molecular Weight254.13 g/mol
Exact Mass253.02
IUPAC Name5-bromo-4-N-ethyl-4-N-prop-2-ynylpyridine-3,4-diamine
SMILESC#CCN(CC)c1c(N)cncc1Br
InChIInChI=1S/C10H12BrN3/c1-3-5-14(4-2)10-8(11)6-13-7-9(10)12/h1,6-7H,4-5,12H2,2H3
InChIKeyBLTSYYRYPCZRGI-UHFFFAOYSA-N
XLogP1.89
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-bromo-4-N-ethyl-4-N-prop-2-ynylpyridine-3,4-diamine?
The IUPAC name of 5-bromo-4-N-ethyl-4-N-prop-2-ynylpyridine-3,4-diamine (CID 130847903) is 5-bromo-4-N-ethyl-4-N-prop-2-ynylpyridine-3,4-diamine.
What is the SMILES notation for 5-bromo-4-N-ethyl-4-N-prop-2-ynylpyridine-3,4-diamine?
The canonical SMILES for 5-bromo-4-N-ethyl-4-N-prop-2-ynylpyridine-3,4-diamine is C#CCN(CC)c1c(N)cncc1Br.
What is the InChIKey of 5-bromo-4-N-ethyl-4-N-prop-2-ynylpyridine-3,4-diamine?
The InChIKey is BLTSYYRYPCZRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3/c1-3-5-14(4-2)10-8(11)6-13-7-9(10)12/h1,6-7H,4-5,12H2,2H3.
What are the key properties of 5-bromo-4-N-ethyl-4-N-prop-2-ynylpyridine-3,4-diamine?
5-bromo-4-N-ethyl-4-N-prop-2-ynylpyridine-3,4-diamine has a molecular weight of 254.13 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-ethyl-4-N-prop-2-ynylpyridine-3,4-diamine is sourced from PubChem (CID 130847903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).