2-(3,4-dihydropyridin-5-yl)-N-methylethanamine;3-methylbuta-1,2-diene;molecular hydrogen;hydrobromide

C13H25BrN2 — CID 143587088

IUPAC2-(3,4-dihydropyridin-5-yl)-N-methylethanamine;3-methylbuta-1,2-diene;molecular hydrogen;hydrobromide
SMILESBr.C=C=C(C)C.CNCCC1=CN=CCC1.[H][H]
InChIInChI=1S/C8H14N2.C5H8.BrH.H2/c1-9-6-4-8-3-2-5-10-7-8;1-4-5(2)3;;/h5,7,9H,2-4,6H2,1H3;1H2,2-3H3;2*1H
InChIKeyNBWHAKUXHZACQE-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.91
Rot. Bonds3

About 2-(3,4-dihydropyridin-5-yl)-N-methylethanamine;3-methylbuta-1,2-diene;molecular hydrogen;hydrobromide

2-(3,4-dihydropyridin-5-yl)-N-methylethanamine;3-methylbuta-1,2-diene;molecular hydrogen;hydrobromide (PubChem CID 143587088) has the molecular formula C13H25BrN2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 2-(3,4-dihydropyridin-5-yl)-N-methylethanamine;3-methylbuta-1,2-diene;molecular hydrogen;hydrobromide.

Molecular Properties

Compound Name2-(3,4-dihydropyridin-5-yl)-N-methylethanamine;3-methylbuta-1,2-diene;molecular hydrogen;hydrobromide
PubChem CID143587088
Molecular FormulaC13H25BrN2
Molecular Weight289.26 g/mol
Exact Mass288.12
IUPAC Name2-(3,4-dihydropyridin-5-yl)-N-methylethanamine;3-methylbuta-1,2-diene;molecular hydrogen;hydrobromide
SMILESBr.C=C=C(C)C.CNCCC1=CN=CCC1.[H][H]
InChIInChI=1S/C8H14N2.C5H8.BrH.H2/c1-9-6-4-8-3-2-5-10-7-8;1-4-5(2)3;;/h5,7,9H,2-4,6H2,1H3;1H2,2-3H3;2*1H
InChIKeyNBWHAKUXHZACQE-UHFFFAOYSA-N
XLogP3.91
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(Z,2Z)-2-(fluoromethylidene)-5-[5-(methylamino)pentyliminomethyl]-6-(methylideneamino)hex-5-en-1-amine
CID 166991998
N-methyl-3-(3H-pyrrol-4-yl)propan-1-amine
CID 58455185
3-(2,3-dihydro-1H-pyrrol-4-yl)propan-1-imine
CID 88999256
N-methyl-1-(3-methyl-4,5-dihydro-3H-azepin-6-yl)methanamine
CID 89812694
2-(1,2,3,4-Tetrahydropyridin-5-yl)-2,3,4,5-tetrahydropyridine
CID 91440913
ethane;N-[(Z)-(2-methylpiperidin-3-ylidene)methyl]ethanimine
CID 142070283
1-(3,4-dihydropyridin-5-yl)-N-methylpropan-1-amine
CID 142884393
N-(3,4-dihydropyridin-5-ylmethyl)-2-methylpropan-2-amine
CID 154993224
ethane;(E)-5-(ethylideneamino)-N,3,4-trimethylpent-4-en-1-amine;molecular hydrogen
CID 156797046
N-methyl-4-(2-methyl-3,4-dihydropyridin-5-yl)butan-1-amine
CID 177319953
N-[(Z)-(2-methylpiperidin-3-ylidene)methyl]ethanimine
CID 142070284
2-(3,4-dihydropyridin-5-yl)-N-methylethanamine
CID 143587089

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydropyridin-5-yl)-N-methylethanamine;3-methylbuta-1,2-diene;molecular hydrogen;hydrobromide?
The IUPAC name of 2-(3,4-dihydropyridin-5-yl)-N-methylethanamine;3-methylbuta-1,2-diene;molecular hydrogen;hydrobromide (CID 143587088) is 2-(3,4-dihydropyridin-5-yl)-N-methylethanamine;3-methylbuta-1,2-diene;molecular hydrogen;hydrobromide.
What is the SMILES notation for 2-(3,4-dihydropyridin-5-yl)-N-methylethanamine;3-methylbuta-1,2-diene;molecular hydrogen;hydrobromide?
The canonical SMILES for 2-(3,4-dihydropyridin-5-yl)-N-methylethanamine;3-methylbuta-1,2-diene;molecular hydrogen;hydrobromide is Br.C=C=C(C)C.CNCCC1=CN=CCC1.[H][H].
What is the InChIKey of 2-(3,4-dihydropyridin-5-yl)-N-methylethanamine;3-methylbuta-1,2-diene;molecular hydrogen;hydrobromide?
The InChIKey is NBWHAKUXHZACQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C5H8.BrH.H2/c1-9-6-4-8-3-2-5-10-7-8;1-4-5(2)3;;/h5,7,9H,2-4,6H2,1H3;1H2,2-3H3;2*1H.
What are the key properties of 2-(3,4-dihydropyridin-5-yl)-N-methylethanamine;3-methylbuta-1,2-diene;molecular hydrogen;hydrobromide?
2-(3,4-dihydropyridin-5-yl)-N-methylethanamine;3-methylbuta-1,2-diene;molecular hydrogen;hydrobromide has a molecular weight of 289.26 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydropyridin-5-yl)-N-methylethanamine;3-methylbuta-1,2-diene;molecular hydrogen;hydrobromide is sourced from PubChem (CID 143587088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).