3-bromoprop-1-yne;(2R,6S)-2,6-dimethylpiperazine;(3S,5R)-3,5-dimethyl-1-prop-2-ynylpiperazine

C18H33BrN4 — CID 159387415

IUPAC3-bromoprop-1-yne;(2R,6S)-2,6-dimethylpiperazine;(3S,5R)-3,5-dimethyl-1-prop-2-ynylpiperazine
SMILESC#CCBr.C#CCN1C[C@@H](C)N[C@@H](C)C1.C[C@@H]1CNC[C@H](C)N1
InChIInChI=1S/C9H16N2.C6H14N2.C3H3Br/c1-4-5-11-6-8(2)10-9(3)7-11;1-5-3-7-4-6(2)8-5;1-2-3-4/h1,8-10H,5-7H2,2-3H3;5-8H,3-4H2,1-2H3;1H,3H2/t8-,9+;5-,6+;
InChIKeyLLRFBUSVFJKEPE-STCAPTOOSA-N
MW385.39 g/mol
LogP1.27
Rot. Bonds1

About 3-bromoprop-1-yne;(2R,6S)-2,6-dimethylpiperazine;(3S,5R)-3,5-dimethyl-1-prop-2-ynylpiperazine

3-bromoprop-1-yne;(2R,6S)-2,6-dimethylpiperazine;(3S,5R)-3,5-dimethyl-1-prop-2-ynylpiperazine (PubChem CID 159387415) has the molecular formula C18H33BrN4 and a molecular weight of 385.39 g/mol. Its IUPAC name is 3-bromoprop-1-yne;(2R,6S)-2,6-dimethylpiperazine;(3S,5R)-3,5-dimethyl-1-prop-2-ynylpiperazine.

Molecular Properties

Compound Name3-bromoprop-1-yne;(2R,6S)-2,6-dimethylpiperazine;(3S,5R)-3,5-dimethyl-1-prop-2-ynylpiperazine
PubChem CID159387415
Molecular FormulaC18H33BrN4
Molecular Weight385.39 g/mol
Exact Mass384.19
IUPAC Name3-bromoprop-1-yne;(2R,6S)-2,6-dimethylpiperazine;(3S,5R)-3,5-dimethyl-1-prop-2-ynylpiperazine
SMILESC#CCBr.C#CCN1C[C@@H](C)N[C@@H](C)C1.C[C@@H]1CNC[C@H](C)N1
InChIInChI=1S/C9H16N2.C6H14N2.C3H3Br/c1-4-5-11-6-8(2)10-9(3)7-11;1-5-3-7-4-6(2)8-5;1-2-3-4/h1,8-10H,5-7H2,2-3H3;5-8H,3-4H2,1-2H3;1H,3H2/t8-,9+;5-,6+;
InChIKeyLLRFBUSVFJKEPE-STCAPTOOSA-N
XLogP1.27
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromoprop-1-yne;(2R,6S)-2,6-dimethylpiperazine;(3S,5R)-3,5-dimethyl-1-prop-2-ynylpiperazine with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-1-prop-2-ynylpiperazine
CID 64926095
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine
CID 162156200
2,6-dimethyl-1-prop-2-ynylpiperazine
CID 63911212
6-methyl-1-prop-2-ynyl-1,4-diazepane
CID 130948165
2,6-dimethylpiperazine;iodomethane
CID 177002631
2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;2,6-dimethylpiperazine
CID 161349261
1-(2-fluoroethyl)-3,5-dimethylpiperazine
CID 80694947
3-prop-2-ynyl-3-azabicyclo[3.2.1]octane
CID 130635468
2-(3,5-dimethylpiperazin-1-yl)-N-ethylacetamide
CID 63873526
2,6-dimethylpiperazine;phosphoric acid
CID 175277690
[(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate
CID 132917047
3,5-dimethyl-1-(piperidin-4-ylmethyl)-1,4-diazepane
CID 171564874

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-yne;(2R,6S)-2,6-dimethylpiperazine;(3S,5R)-3,5-dimethyl-1-prop-2-ynylpiperazine?
The IUPAC name of 3-bromoprop-1-yne;(2R,6S)-2,6-dimethylpiperazine;(3S,5R)-3,5-dimethyl-1-prop-2-ynylpiperazine (CID 159387415) is 3-bromoprop-1-yne;(2R,6S)-2,6-dimethylpiperazine;(3S,5R)-3,5-dimethyl-1-prop-2-ynylpiperazine.
What is the SMILES notation for 3-bromoprop-1-yne;(2R,6S)-2,6-dimethylpiperazine;(3S,5R)-3,5-dimethyl-1-prop-2-ynylpiperazine?
The canonical SMILES for 3-bromoprop-1-yne;(2R,6S)-2,6-dimethylpiperazine;(3S,5R)-3,5-dimethyl-1-prop-2-ynylpiperazine is C#CCBr.C#CCN1C[C@@H](C)N[C@@H](C)C1.C[C@@H]1CNC[C@H](C)N1.
What is the InChIKey of 3-bromoprop-1-yne;(2R,6S)-2,6-dimethylpiperazine;(3S,5R)-3,5-dimethyl-1-prop-2-ynylpiperazine?
The InChIKey is LLRFBUSVFJKEPE-STCAPTOOSA-N. The full InChI is InChI=1S/C9H16N2.C6H14N2.C3H3Br/c1-4-5-11-6-8(2)10-9(3)7-11;1-5-3-7-4-6(2)8-5;1-2-3-4/h1,8-10H,5-7H2,2-3H3;5-8H,3-4H2,1-2H3;1H,3H2/t8-,9+;5-,6+;.
What are the key properties of 3-bromoprop-1-yne;(2R,6S)-2,6-dimethylpiperazine;(3S,5R)-3,5-dimethyl-1-prop-2-ynylpiperazine?
3-bromoprop-1-yne;(2R,6S)-2,6-dimethylpiperazine;(3S,5R)-3,5-dimethyl-1-prop-2-ynylpiperazine has a molecular weight of 385.39 g/mol, XLogP of 1.27, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-yne;(2R,6S)-2,6-dimethylpiperazine;(3S,5R)-3,5-dimethyl-1-prop-2-ynylpiperazine is sourced from PubChem (CID 159387415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).