N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine

C14H18INO2 — CID 170958609

IUPACN-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCOC1CC(C2COc3ccccc3C2NI)C1
InChIInChI=1S/C14H18INO2/c1-17-10-6-9(7-10)12-8-18-13-5-3-2-4-11(13)14(12)16-15/h2-5,9-10,12,14,16H,6-8H2,1H3
InChIKeyFOGUABIYPSUIFC-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.10
Rot. Bonds3

About N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine

N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 170958609) has the molecular formula C14H18INO2 and a molecular weight of 359.21 g/mol. Its IUPAC name is N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound NameN-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID170958609
Molecular FormulaC14H18INO2
Molecular Weight359.21 g/mol
Exact Mass359.04
IUPAC NameN-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCOC1CC(C2COc3ccccc3C2NI)C1
InChIInChI=1S/C14H18INO2/c1-17-10-6-9(7-10)12-8-18-13-5-3-2-4-11(13)14(12)16-15/h2-5,9-10,12,14,16H,6-8H2,1H3
InChIKeyFOGUABIYPSUIFC-UHFFFAOYSA-N
XLogP3.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aR)-4-methoxy-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine
CID 57149201
1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-amine
CID 102547899
3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 64628268
3-(methylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 13446113
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
3-(3-methoxypyrrolidin-1-yl)-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 103532266
2-chloro-N-(3-methoxy-3,4-dihydro-2H-chromen-4-yl)acetamide
CID 146077159
2,3-dihydro-1-benzofuran-3-ol
CID 585896
3-iodo-2,3-dihydro-1-benzofuran
CID 154708354
methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate
CID 64615419
(4R)-N-iodo-3,4-dihydro-2H-chromen-4-amine
CID 163411426
methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate
CID 104523978

Frequently Asked Questions

What is the IUPAC name of N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine (CID 170958609) is N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine is COC1CC(C2COc3ccccc3C2NI)C1.
What is the InChIKey of N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is FOGUABIYPSUIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO2/c1-17-10-6-9(7-10)12-8-18-13-5-3-2-4-11(13)14(12)16-15/h2-5,9-10,12,14,16H,6-8H2,1H3.
What are the key properties of N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine?
N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 359.21 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 170958609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).