(E,2S)-5-(5-ethoxy-3-pyridinyl)pent-4-en-2-amine;dihydrochloride

C12H20Cl2N2O — CID 178024565

IUPAC(E,2S)-5-(5-ethoxy-3-pyridinyl)pent-4-en-2-amine;dihydrochloride
SMILESCCOc1cncc(/C=C/C[C@H](C)N)c1.Cl.Cl
InChIInChI=1S/C12H18N2O.2ClH/c1-3-15-12-7-11(8-14-9-12)6-4-5-10(2)13;;/h4,6-10H,3,5,13H2,1-2H3;2*1H/b6-4+;;/t10-;;/m0../s1
InChIKeyXBSMCGHIWIGNTI-NZNGDJKBSA-N
MW279.21 g/mol
LogP3.07
Rot. Bonds5

About (E,2S)-5-(5-ethoxy-3-pyridinyl)pent-4-en-2-amine;dihydrochloride

(E,2S)-5-(5-ethoxy-3-pyridinyl)pent-4-en-2-amine;dihydrochloride (PubChem CID 178024565) has the molecular formula C12H20Cl2N2O and a molecular weight of 279.21 g/mol. Its IUPAC name is (E,2S)-5-(5-ethoxy-3-pyridinyl)pent-4-en-2-amine;dihydrochloride.

Molecular Properties

Compound Name(E,2S)-5-(5-ethoxy-3-pyridinyl)pent-4-en-2-amine;dihydrochloride
PubChem CID178024565
Molecular FormulaC12H20Cl2N2O
Molecular Weight279.21 g/mol
Exact Mass278.10
IUPAC Name(E,2S)-5-(5-ethoxy-3-pyridinyl)pent-4-en-2-amine;dihydrochloride
SMILESCCOc1cncc(/C=C/C[C@H](C)N)c1.Cl.Cl
InChIInChI=1S/C12H18N2O.2ClH/c1-3-15-12-7-11(8-14-9-12)6-4-5-10(2)13;;/h4,6-10H,3,5,13H2,1-2H3;2*1H/b6-4+;;/t10-;;/m0../s1
InChIKeyXBSMCGHIWIGNTI-NZNGDJKBSA-N
XLogP3.07
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(5-propan-2-yloxy-3-pyridinyl)hex-5-en-3-amine
CID 57085897
5-[(E,4S)-4-aminopent-1-enyl]pyridine-3-carboxamide;dihydrochloride
CID 178024402
(E,2S)-5-(5-methoxy-3-pyridinyl)-N-methylpent-4-en-2-amine;hydrochloride
CID 68854835
6-(5-methoxy-3-pyridinyl)hex-5-en-3-amine;phosphoric acid
CID 68853876
(E,2S)-5-(1H-pyrazolo[5,4-b]pyridin-5-yl)pent-4-en-2-amine;trihydrochloride
CID 178024066
5-(4-aminopent-1-enyl)pyridin-2-amine
CID 67423049
2-(5-ethoxy-3-pyridinyl)-3-methylbutan-1-amine
CID 83884024
2-amino-5-[(E,4S)-4-aminopent-1-enyl]-N,N-dimethylpyridine-3-sulfonamide;dihydrochloride
CID 178024264
3-amino-1-(5-ethoxy-3-pyridinyl)-2-methylbutan-1-one
CID 116612385
(2S)-5-[5-(4-fluorophenoxy)-3-pyridinyl]-N-methylpent-4-en-2-amine
CID 66746697
(E)-5-[5-(4-chlorophenoxy)-3-pyridinyl]-N-methylpent-4-en-2-amine
CID 22262903
4-[[5-[(E)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]phenol
CID 18384976

Frequently Asked Questions

What is the IUPAC name of (E,2S)-5-(5-ethoxy-3-pyridinyl)pent-4-en-2-amine;dihydrochloride?
The IUPAC name of (E,2S)-5-(5-ethoxy-3-pyridinyl)pent-4-en-2-amine;dihydrochloride (CID 178024565) is (E,2S)-5-(5-ethoxy-3-pyridinyl)pent-4-en-2-amine;dihydrochloride.
What is the SMILES notation for (E,2S)-5-(5-ethoxy-3-pyridinyl)pent-4-en-2-amine;dihydrochloride?
The canonical SMILES for (E,2S)-5-(5-ethoxy-3-pyridinyl)pent-4-en-2-amine;dihydrochloride is CCOc1cncc(/C=C/C[C@H](C)N)c1.Cl.Cl.
What is the InChIKey of (E,2S)-5-(5-ethoxy-3-pyridinyl)pent-4-en-2-amine;dihydrochloride?
The InChIKey is XBSMCGHIWIGNTI-NZNGDJKBSA-N. The full InChI is InChI=1S/C12H18N2O.2ClH/c1-3-15-12-7-11(8-14-9-12)6-4-5-10(2)13;;/h4,6-10H,3,5,13H2,1-2H3;2*1H/b6-4+;;/t10-;;/m0../s1.
What are the key properties of (E,2S)-5-(5-ethoxy-3-pyridinyl)pent-4-en-2-amine;dihydrochloride?
(E,2S)-5-(5-ethoxy-3-pyridinyl)pent-4-en-2-amine;dihydrochloride has a molecular weight of 279.21 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-5-(5-ethoxy-3-pyridinyl)pent-4-en-2-amine;dihydrochloride is sourced from PubChem (CID 178024565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).