(3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine

C16H21ClINO — CID 103215917

IUPAC(3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
SMILESNC(c1ccc(I)c(Cl)c1)C1CCOC2(CCCC2)C1
InChIInChI=1S/C16H21ClINO/c17-13-9-11(3-4-14(13)18)15(19)12-5-8-20-16(10-12)6-1-2-7-16/h3-4,9,12,15H,1-2,5-8,10,19H2
InChIKeyHHELRMKGGFNANV-UHFFFAOYSA-N
MW405.71 g/mol
LogP4.68
Rot. Bonds2

About (3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine

(3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine (PubChem CID 103215917) has the molecular formula C16H21ClINO and a molecular weight of 405.71 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
PubChem CID103215917
Molecular FormulaC16H21ClINO
Molecular Weight405.71 g/mol
Exact Mass405.04
IUPAC Name(3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
SMILESNC(c1ccc(I)c(Cl)c1)C1CCOC2(CCCC2)C1
InChIInChI=1S/C16H21ClINO/c17-13-9-11(3-4-14(13)18)15(19)12-5-8-20-16(10-12)6-1-2-7-16/h3-4,9,12,15H,1-2,5-8,10,19H2
InChIKeyHHELRMKGGFNANV-UHFFFAOYSA-N
XLogP4.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.71
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 81492336
(3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016187
[(3-chloro-4-iodophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]hydrazine
CID 103217634
(4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 107994506
2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010101
(3-chloro-4-iodophenyl)-(oxan-4-yl)methanamine
CID 103215273
(4-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 79922225
(3,4-dichlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 79900057
(3-fluoro-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79915576
(3,4-dimethoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79906909
(3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010172
(5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016683

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine?
The IUPAC name of (3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine (CID 103215917) is (3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine.
What is the SMILES notation for (3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine?
The canonical SMILES for (3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine is NC(c1ccc(I)c(Cl)c1)C1CCOC2(CCCC2)C1.
What is the InChIKey of (3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine?
The InChIKey is HHELRMKGGFNANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClINO/c17-13-9-11(3-4-14(13)18)15(19)12-5-8-20-16(10-12)6-1-2-7-16/h3-4,9,12,15H,1-2,5-8,10,19H2.
What are the key properties of (3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine?
(3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine has a molecular weight of 405.71 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine is sourced from PubChem (CID 103215917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).