(3R)-4-(4-iodophenyl)-3-(methylamino)butanal

C11H14INO — CID 166917322

IUPAC(3R)-4-(4-iodophenyl)-3-(methylamino)butanal
SMILESCN[C@@H](CC=O)Cc1ccc(I)cc1
InChIInChI=1S/C11H14INO/c1-13-11(6-7-14)8-9-2-4-10(12)5-3-9/h2-5,7,11,13H,6,8H2,1H3/t11-/m0/s1
InChIKeyCWOBPLZBEYTIJW-NSHDSACASA-N
MW303.14 g/mol
LogP2.01
Rot. Bonds5

About (3R)-4-(4-iodophenyl)-3-(methylamino)butanal

(3R)-4-(4-iodophenyl)-3-(methylamino)butanal (PubChem CID 166917322) has the molecular formula C11H14INO and a molecular weight of 303.14 g/mol. Its IUPAC name is (3R)-4-(4-iodophenyl)-3-(methylamino)butanal.

Molecular Properties

Compound Name(3R)-4-(4-iodophenyl)-3-(methylamino)butanal
PubChem CID166917322
Molecular FormulaC11H14INO
Molecular Weight303.14 g/mol
Exact Mass303.01
IUPAC Name(3R)-4-(4-iodophenyl)-3-(methylamino)butanal
SMILESCN[C@@H](CC=O)Cc1ccc(I)cc1
InChIInChI=1S/C11H14INO/c1-13-11(6-7-14)8-9-2-4-10(12)5-3-9/h2-5,7,11,13H,6,8H2,1H3/t11-/m0/s1
InChIKeyCWOBPLZBEYTIJW-NSHDSACASA-N
XLogP2.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-(methylamino)-4-phenylbutanal
CID 91231416
1-(4-iodophenyl)-N-methylhexan-2-amine
CID 79405235
1-(4-iodophenyl)-N-methylnonan-2-amine
CID 115864388
1-cyclohexylsulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine
CID 65479375
1-(3-fluorophenyl)-3-(4-iodophenyl)-N-methylpropan-2-amine
CID 65476281
4-(methylamino)-5-(4-methylphenyl)pentanal
CID 144898654
1-(4-iodophenyl)-N-methyl-3-(oxolan-3-yl)propan-2-amine
CID 103987071
1-(4-bromophenyl)-N-methylpent-4-en-2-amine
CID 61380777
1-(4-fluorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine
CID 66072440
1-(4-iodophenyl)-N,3,3-trimethylbutan-2-amine
CID 65478318
1-(2-chlorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine
CID 66139977
3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal
CID 164676531

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-iodophenyl)-3-(methylamino)butanal?
The IUPAC name of (3R)-4-(4-iodophenyl)-3-(methylamino)butanal (CID 166917322) is (3R)-4-(4-iodophenyl)-3-(methylamino)butanal.
What is the SMILES notation for (3R)-4-(4-iodophenyl)-3-(methylamino)butanal?
The canonical SMILES for (3R)-4-(4-iodophenyl)-3-(methylamino)butanal is CN[C@@H](CC=O)Cc1ccc(I)cc1.
What is the InChIKey of (3R)-4-(4-iodophenyl)-3-(methylamino)butanal?
The InChIKey is CWOBPLZBEYTIJW-NSHDSACASA-N. The full InChI is InChI=1S/C11H14INO/c1-13-11(6-7-14)8-9-2-4-10(12)5-3-9/h2-5,7,11,13H,6,8H2,1H3/t11-/m0/s1.
What are the key properties of (3R)-4-(4-iodophenyl)-3-(methylamino)butanal?
(3R)-4-(4-iodophenyl)-3-(methylamino)butanal has a molecular weight of 303.14 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-iodophenyl)-3-(methylamino)butanal is sourced from PubChem (CID 166917322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).