3-[(4-amino-2-iodo-N-methylanilino)methyl]cyclobutan-1-ol

C12H17IN2O — CID 66094405

IUPAC3-[(4-amino-2-iodo-N-methylanilino)methyl]cyclobutan-1-ol
SMILESCN(CC1CC(O)C1)c1ccc(N)cc1I
InChIInChI=1S/C12H17IN2O/c1-15(7-8-4-10(16)5-8)12-3-2-9(14)6-11(12)13/h2-3,6,8,10,16H,4-5,7,14H2,1H3
InChIKeyMOSWPIYGHNCMHN-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.08
Rot. Bonds3

About 3-[(4-amino-2-iodo-N-methylanilino)methyl]cyclobutan-1-ol

3-[(4-amino-2-iodo-N-methylanilino)methyl]cyclobutan-1-ol (PubChem CID 66094405) has the molecular formula C12H17IN2O and a molecular weight of 332.19 g/mol. Its IUPAC name is 3-[(4-amino-2-iodo-N-methylanilino)methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[(4-amino-2-iodo-N-methylanilino)methyl]cyclobutan-1-ol
PubChem CID66094405
Molecular FormulaC12H17IN2O
Molecular Weight332.19 g/mol
Exact Mass332.04
IUPAC Name3-[(4-amino-2-iodo-N-methylanilino)methyl]cyclobutan-1-ol
SMILESCN(CC1CC(O)C1)c1ccc(N)cc1I
InChIInChI=1S/C12H17IN2O/c1-15(7-8-4-10(16)5-8)12-3-2-9(14)6-11(12)13/h2-3,6,8,10,16H,4-5,7,14H2,1H3
InChIKeyMOSWPIYGHNCMHN-UHFFFAOYSA-N
XLogP2.08
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-iodo-N-methylanilino)methyl]cyclobutan-1-ol?
The IUPAC name of 3-[(4-amino-2-iodo-N-methylanilino)methyl]cyclobutan-1-ol (CID 66094405) is 3-[(4-amino-2-iodo-N-methylanilino)methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[(4-amino-2-iodo-N-methylanilino)methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[(4-amino-2-iodo-N-methylanilino)methyl]cyclobutan-1-ol is CN(CC1CC(O)C1)c1ccc(N)cc1I.
What is the InChIKey of 3-[(4-amino-2-iodo-N-methylanilino)methyl]cyclobutan-1-ol?
The InChIKey is MOSWPIYGHNCMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O/c1-15(7-8-4-10(16)5-8)12-3-2-9(14)6-11(12)13/h2-3,6,8,10,16H,4-5,7,14H2,1H3.
What are the key properties of 3-[(4-amino-2-iodo-N-methylanilino)methyl]cyclobutan-1-ol?
3-[(4-amino-2-iodo-N-methylanilino)methyl]cyclobutan-1-ol has a molecular weight of 332.19 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-iodo-N-methylanilino)methyl]cyclobutan-1-ol is sourced from PubChem (CID 66094405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).