4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine

C11H15ClIN — CID 83186910

IUPAC4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine
SMILESCC(CCCl)NCc1ccc(I)cc1
InChIInChI=1S/C11H15ClIN/c1-9(6-7-12)14-8-10-2-4-11(13)5-3-10/h2-5,9,14H,6-8H2,1H3
InChIKeyCMMZBYDDDUBPMS-UHFFFAOYSA-N
MW323.61 g/mol
LogP3.40
Rot. Bonds5

About 4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine

4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine (PubChem CID 83186910) has the molecular formula C11H15ClIN and a molecular weight of 323.61 g/mol. Its IUPAC name is 4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine
PubChem CID83186910
Molecular FormulaC11H15ClIN
Molecular Weight323.61 g/mol
Exact Mass322.99
IUPAC Name4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine
SMILESCC(CCCl)NCc1ccc(I)cc1
InChIInChI=1S/C11H15ClIN/c1-9(6-7-12)14-8-10-2-4-11(13)5-3-10/h2-5,9,14H,6-8H2,1H3
InChIKeyCMMZBYDDDUBPMS-UHFFFAOYSA-N
XLogP3.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-iodophenyl)methyl]-5-methylhexan-2-amine
CID 65479220
4-chloro-N-[(4-fluorophenyl)methyl]butan-2-amine
CID 83187315
(2S)-N-benzyl-4-chlorobutan-2-amine
CID 10776031
N-benzyl-4-chlorobutan-2-amine
CID 85264317
4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 83188266
N-[(4-iodophenyl)methyl]propan-2-amine
CID 65499360
N-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine
CID 107887675
4-chloro-N-(pyridin-3-ylmethyl)butan-2-amine
CID 83187736
1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353768
4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 83187892
4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine
CID 114934206
1-chloro-4-methyl-N-[(4-propan-2-ylphenyl)methyl]pentan-3-amine
CID 106353872

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine?
The IUPAC name of 4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine (CID 83186910) is 4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine.
What is the SMILES notation for 4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine?
The canonical SMILES for 4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine is CC(CCCl)NCc1ccc(I)cc1.
What is the InChIKey of 4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine?
The InChIKey is CMMZBYDDDUBPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClIN/c1-9(6-7-12)14-8-10-2-4-11(13)5-3-10/h2-5,9,14H,6-8H2,1H3.
What are the key properties of 4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine?
4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine has a molecular weight of 323.61 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine is sourced from PubChem (CID 83186910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).