4-(3,4-dihydro-2H-chromen-4-yl)-1-iodobutan-1-amine

C13H18INO — CID 118889673

IUPAC4-(3,4-dihydro-2H-chromen-4-yl)-1-iodobutan-1-amine
SMILESNC(I)CCCC1CCOc2ccccc21
InChIInChI=1S/C13H18INO/c14-13(15)7-3-4-10-8-9-16-12-6-2-1-5-11(10)12/h1-2,5-6,10,13H,3-4,7-9,15H2
InChIKeyBVSPGBSDJFXPLE-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.44
Rot. Bonds4

About 4-(3,4-dihydro-2H-chromen-4-yl)-1-iodobutan-1-amine

4-(3,4-dihydro-2H-chromen-4-yl)-1-iodobutan-1-amine (PubChem CID 118889673) has the molecular formula C13H18INO and a molecular weight of 331.20 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-4-yl)-1-iodobutan-1-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-4-yl)-1-iodobutan-1-amine
PubChem CID118889673
Molecular FormulaC13H18INO
Molecular Weight331.20 g/mol
Exact Mass331.04
IUPAC Name4-(3,4-dihydro-2H-chromen-4-yl)-1-iodobutan-1-amine
SMILESNC(I)CCCC1CCOc2ccccc21
InChIInChI=1S/C13H18INO/c14-13(15)7-3-4-10-8-9-16-12-6-2-1-5-11(10)12/h1-2,5-6,10,13H,3-4,7-9,15H2
InChIKeyBVSPGBSDJFXPLE-UHFFFAOYSA-N
XLogP3.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dihydro-2H-chromen-4-yl)pentan-2-ol
CID 104771921
2-(3,4-dihydro-2H-chromen-4-yl)ethanamine;hydrochloride
CID 175798234
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid
CID 104772494
(4R)-4-(iodomethyl)-3,4-dihydro-2H-chromene
CID 92908096
1-cyclopropyl-4-(3,4-dihydro-2H-chromen-4-yl)-N-propylbutan-1-amine
CID 104771883
3-(3,4-dihydro-2H-chromen-4-yl)propanal
CID 104771097
1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]cyclopropan-1-amine
CID 83910100
4-(3,4-dihydro-2H-chromen-4-yl)-3-fluorobutan-1-amine
CID 104772612
1-(3,4-dihydro-2H-chromen-4-yl)heptan-4-one
CID 104771801
3-(3,4-dihydro-2H-chromen-4-yl)-2-fluoropropan-1-amine
CID 104772597

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-4-yl)-1-iodobutan-1-amine?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-4-yl)-1-iodobutan-1-amine (CID 118889673) is 4-(3,4-dihydro-2H-chromen-4-yl)-1-iodobutan-1-amine.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-4-yl)-1-iodobutan-1-amine?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-4-yl)-1-iodobutan-1-amine is NC(I)CCCC1CCOc2ccccc21.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-4-yl)-1-iodobutan-1-amine?
The InChIKey is BVSPGBSDJFXPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO/c14-13(15)7-3-4-10-8-9-16-12-6-2-1-5-11(10)12/h1-2,5-6,10,13H,3-4,7-9,15H2.
What are the key properties of 4-(3,4-dihydro-2H-chromen-4-yl)-1-iodobutan-1-amine?
4-(3,4-dihydro-2H-chromen-4-yl)-1-iodobutan-1-amine has a molecular weight of 331.20 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-4-yl)-1-iodobutan-1-amine is sourced from PubChem (CID 118889673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).