N-iodo-3,5-bis(prop-2-enyl)adamantan-1-amine

C16H24IN — CID 87163356

IUPACN-iodo-3,5-bis(prop-2-enyl)adamantan-1-amine
SMILESC=CCC12CC3CC(CC=C)(C1)CC(NI)(C3)C2
InChIInChI=1S/C16H24IN/c1-3-5-14-7-13-8-15(10-14,6-4-2)12-16(9-13,11-14)18-17/h3-4,13,18H,1-2,5-12H2
InChIKeyTZLXYXUYFXRAEP-UHFFFAOYSA-N
MW357.28 g/mol
LogP4.79
Rot. Bonds5

About N-iodo-3,5-bis(prop-2-enyl)adamantan-1-amine

N-iodo-3,5-bis(prop-2-enyl)adamantan-1-amine (PubChem CID 87163356) has the molecular formula C16H24IN and a molecular weight of 357.28 g/mol. Its IUPAC name is N-iodo-3,5-bis(prop-2-enyl)adamantan-1-amine.

Molecular Properties

Compound NameN-iodo-3,5-bis(prop-2-enyl)adamantan-1-amine
PubChem CID87163356
Molecular FormulaC16H24IN
Molecular Weight357.28 g/mol
Exact Mass357.10
IUPAC NameN-iodo-3,5-bis(prop-2-enyl)adamantan-1-amine
SMILESC=CCC12CC3CC(CC=C)(C1)CC(NI)(C3)C2
InChIInChI=1S/C16H24IN/c1-3-5-14-7-13-8-15(10-14,6-4-2)12-16(9-13,11-14)18-17/h3-4,13,18H,1-2,5-12H2
InChIKeyTZLXYXUYFXRAEP-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-iodo-3,5-bis(prop-2-enyl)adamantan-1-amine?
The IUPAC name of N-iodo-3,5-bis(prop-2-enyl)adamantan-1-amine (CID 87163356) is N-iodo-3,5-bis(prop-2-enyl)adamantan-1-amine.
What is the SMILES notation for N-iodo-3,5-bis(prop-2-enyl)adamantan-1-amine?
The canonical SMILES for N-iodo-3,5-bis(prop-2-enyl)adamantan-1-amine is C=CCC12CC3CC(CC=C)(C1)CC(NI)(C3)C2.
What is the InChIKey of N-iodo-3,5-bis(prop-2-enyl)adamantan-1-amine?
The InChIKey is TZLXYXUYFXRAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24IN/c1-3-5-14-7-13-8-15(10-14,6-4-2)12-16(9-13,11-14)18-17/h3-4,13,18H,1-2,5-12H2.
What are the key properties of N-iodo-3,5-bis(prop-2-enyl)adamantan-1-amine?
N-iodo-3,5-bis(prop-2-enyl)adamantan-1-amine has a molecular weight of 357.28 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-3,5-bis(prop-2-enyl)adamantan-1-amine is sourced from PubChem (CID 87163356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).