(E)-3-iodo-N-[(4-methylpiperidin-1-yl)methyl]prop-1-en-1-amine

C10H19IN2 — CID 131995232

IUPAC(E)-3-iodo-N-[(4-methylpiperidin-1-yl)methyl]prop-1-en-1-amine
SMILESCC1CCN(CN/C=C/CI)CC1
InChIInChI=1S/C10H19IN2/c1-10-3-7-13(8-4-10)9-12-6-2-5-11/h2,6,10,12H,3-5,7-9H2,1H3/b6-2+
InChIKeyPQRCCDNFUVSALY-QHHAFSJGSA-N
MW294.18 g/mol
LogP2.21
Rot. Bonds4

About (E)-3-iodo-N-[(4-methylpiperidin-1-yl)methyl]prop-1-en-1-amine

(E)-3-iodo-N-[(4-methylpiperidin-1-yl)methyl]prop-1-en-1-amine (PubChem CID 131995232) has the molecular formula C10H19IN2 and a molecular weight of 294.18 g/mol. Its IUPAC name is (E)-3-iodo-N-[(4-methylpiperidin-1-yl)methyl]prop-1-en-1-amine.

Molecular Properties

Compound Name(E)-3-iodo-N-[(4-methylpiperidin-1-yl)methyl]prop-1-en-1-amine
PubChem CID131995232
Molecular FormulaC10H19IN2
Molecular Weight294.18 g/mol
Exact Mass294.06
IUPAC Name(E)-3-iodo-N-[(4-methylpiperidin-1-yl)methyl]prop-1-en-1-amine
SMILESCC1CCN(CN/C=C/CI)CC1
InChIInChI=1S/C10H19IN2/c1-10-3-7-13(8-4-10)9-12-6-2-5-11/h2,6,10,12H,3-5,7-9H2,1H3/b6-2+
InChIKeyPQRCCDNFUVSALY-QHHAFSJGSA-N
XLogP2.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-iodo-N-[(4-methylpiperidin-1-yl)methyl]prop-1-en-1-amine?
The IUPAC name of (E)-3-iodo-N-[(4-methylpiperidin-1-yl)methyl]prop-1-en-1-amine (CID 131995232) is (E)-3-iodo-N-[(4-methylpiperidin-1-yl)methyl]prop-1-en-1-amine.
What is the SMILES notation for (E)-3-iodo-N-[(4-methylpiperidin-1-yl)methyl]prop-1-en-1-amine?
The canonical SMILES for (E)-3-iodo-N-[(4-methylpiperidin-1-yl)methyl]prop-1-en-1-amine is CC1CCN(CN/C=C/CI)CC1.
What is the InChIKey of (E)-3-iodo-N-[(4-methylpiperidin-1-yl)methyl]prop-1-en-1-amine?
The InChIKey is PQRCCDNFUVSALY-QHHAFSJGSA-N. The full InChI is InChI=1S/C10H19IN2/c1-10-3-7-13(8-4-10)9-12-6-2-5-11/h2,6,10,12H,3-5,7-9H2,1H3/b6-2+.
What are the key properties of (E)-3-iodo-N-[(4-methylpiperidin-1-yl)methyl]prop-1-en-1-amine?
(E)-3-iodo-N-[(4-methylpiperidin-1-yl)methyl]prop-1-en-1-amine has a molecular weight of 294.18 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-iodo-N-[(4-methylpiperidin-1-yl)methyl]prop-1-en-1-amine is sourced from PubChem (CID 131995232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).