1-[(1E,3E)-1-amino-1-chlorohexa-1,3,5-trien-3-yl]piperidin-4-amine

C11H18ClN3 — CID 88917014

IUPAC1-[(1E,3E)-1-amino-1-chlorohexa-1,3,5-trien-3-yl]piperidin-4-amine
SMILESC=C/C=C(\C=C(/N)Cl)N1CCC(N)CC1
InChIInChI=1S/C11H18ClN3/c1-2-3-10(8-11(12)14)15-6-4-9(13)5-7-15/h2-3,8-9H,1,4-7,13-14H2/b10-3+,11-8-
InChIKeyVTJLVBPDKLXSNK-XLVBYJSXSA-N
MW227.74 g/mol
LogP1.52
Rot. Bonds3

About 1-[(1E,3E)-1-amino-1-chlorohexa-1,3,5-trien-3-yl]piperidin-4-amine

1-[(1E,3E)-1-amino-1-chlorohexa-1,3,5-trien-3-yl]piperidin-4-amine (PubChem CID 88917014) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is 1-[(1E,3E)-1-amino-1-chlorohexa-1,3,5-trien-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(1E,3E)-1-amino-1-chlorohexa-1,3,5-trien-3-yl]piperidin-4-amine
PubChem CID88917014
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC Name1-[(1E,3E)-1-amino-1-chlorohexa-1,3,5-trien-3-yl]piperidin-4-amine
SMILESC=C/C=C(\C=C(/N)Cl)N1CCC(N)CC1
InChIInChI=1S/C11H18ClN3/c1-2-3-10(8-11(12)14)15-6-4-9(13)5-7-15/h2-3,8-9H,1,4-7,13-14H2/b10-3+,11-8-
InChIKeyVTJLVBPDKLXSNK-XLVBYJSXSA-N
XLogP1.52
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-1-amino-1-chlorohexa-1,3,5-trien-3-yl]piperidin-4-amine?
The IUPAC name of 1-[(1E,3E)-1-amino-1-chlorohexa-1,3,5-trien-3-yl]piperidin-4-amine (CID 88917014) is 1-[(1E,3E)-1-amino-1-chlorohexa-1,3,5-trien-3-yl]piperidin-4-amine.
What is the SMILES notation for 1-[(1E,3E)-1-amino-1-chlorohexa-1,3,5-trien-3-yl]piperidin-4-amine?
The canonical SMILES for 1-[(1E,3E)-1-amino-1-chlorohexa-1,3,5-trien-3-yl]piperidin-4-amine is C=C/C=C(\C=C(/N)Cl)N1CCC(N)CC1.
What is the InChIKey of 1-[(1E,3E)-1-amino-1-chlorohexa-1,3,5-trien-3-yl]piperidin-4-amine?
The InChIKey is VTJLVBPDKLXSNK-XLVBYJSXSA-N. The full InChI is InChI=1S/C11H18ClN3/c1-2-3-10(8-11(12)14)15-6-4-9(13)5-7-15/h2-3,8-9H,1,4-7,13-14H2/b10-3+,11-8-.
What are the key properties of 1-[(1E,3E)-1-amino-1-chlorohexa-1,3,5-trien-3-yl]piperidin-4-amine?
1-[(1E,3E)-1-amino-1-chlorohexa-1,3,5-trien-3-yl]piperidin-4-amine has a molecular weight of 227.74 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-1-amino-1-chlorohexa-1,3,5-trien-3-yl]piperidin-4-amine is sourced from PubChem (CID 88917014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).