(Z)-1-[4-[(E)-4-aminohex-2-en-3-yl]-6-chloro-3-pyridinyl]but-1-en-1-ol

C15H21ClN2O — CID 165117840

IUPAC(Z)-1-[4-[(E)-4-aminohex-2-en-3-yl]-6-chloro-3-pyridinyl]but-1-en-1-ol
SMILESC/C=C(\c1cc(Cl)ncc1/C(O)=C/CC)C(N)CC
InChIInChI=1S/C15H21ClN2O/c1-4-7-14(19)12-9-18-15(16)8-11(12)10(5-2)13(17)6-3/h5,7-9,13,19H,4,6,17H2,1-3H3/b10-5+,14-7-
InChIKeySNJPPMOTIYNYOC-WIEIUUMRSA-N
MW280.80 g/mol
LogP4.18
Rot. Bonds5

About (Z)-1-[4-[(E)-4-aminohex-2-en-3-yl]-6-chloro-3-pyridinyl]but-1-en-1-ol

(Z)-1-[4-[(E)-4-aminohex-2-en-3-yl]-6-chloro-3-pyridinyl]but-1-en-1-ol (PubChem CID 165117840) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is (Z)-1-[4-[(E)-4-aminohex-2-en-3-yl]-6-chloro-3-pyridinyl]but-1-en-1-ol.

Molecular Properties

Compound Name(Z)-1-[4-[(E)-4-aminohex-2-en-3-yl]-6-chloro-3-pyridinyl]but-1-en-1-ol
PubChem CID165117840
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name(Z)-1-[4-[(E)-4-aminohex-2-en-3-yl]-6-chloro-3-pyridinyl]but-1-en-1-ol
SMILESC/C=C(\c1cc(Cl)ncc1/C(O)=C/CC)C(N)CC
InChIInChI=1S/C15H21ClN2O/c1-4-7-14(19)12-9-18-15(16)8-11(12)10(5-2)13(17)6-3/h5,7-9,13,19H,4,6,17H2,1-3H3/b10-5+,14-7-
InChIKeySNJPPMOTIYNYOC-WIEIUUMRSA-N
XLogP4.18
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[(E)-4-aminohex-2-en-3-yl]-6-chloro-3-pyridinyl]but-1-en-1-ol?
The IUPAC name of (Z)-1-[4-[(E)-4-aminohex-2-en-3-yl]-6-chloro-3-pyridinyl]but-1-en-1-ol (CID 165117840) is (Z)-1-[4-[(E)-4-aminohex-2-en-3-yl]-6-chloro-3-pyridinyl]but-1-en-1-ol.
What is the SMILES notation for (Z)-1-[4-[(E)-4-aminohex-2-en-3-yl]-6-chloro-3-pyridinyl]but-1-en-1-ol?
The canonical SMILES for (Z)-1-[4-[(E)-4-aminohex-2-en-3-yl]-6-chloro-3-pyridinyl]but-1-en-1-ol is C/C=C(\c1cc(Cl)ncc1/C(O)=C/CC)C(N)CC.
What is the InChIKey of (Z)-1-[4-[(E)-4-aminohex-2-en-3-yl]-6-chloro-3-pyridinyl]but-1-en-1-ol?
The InChIKey is SNJPPMOTIYNYOC-WIEIUUMRSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-4-7-14(19)12-9-18-15(16)8-11(12)10(5-2)13(17)6-3/h5,7-9,13,19H,4,6,17H2,1-3H3/b10-5+,14-7-.
What are the key properties of (Z)-1-[4-[(E)-4-aminohex-2-en-3-yl]-6-chloro-3-pyridinyl]but-1-en-1-ol?
(Z)-1-[4-[(E)-4-aminohex-2-en-3-yl]-6-chloro-3-pyridinyl]but-1-en-1-ol has a molecular weight of 280.80 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[(E)-4-aminohex-2-en-3-yl]-6-chloro-3-pyridinyl]but-1-en-1-ol is sourced from PubChem (CID 165117840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).