N-[3,4-dihydro-2H-chromen-6-yl-(4-iodophenyl)methyl]ethanamine

C18H20INO — CID 61027766

IUPACN-[3,4-dihydro-2H-chromen-6-yl-(4-iodophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)cc1)c1ccc2c(c1)CCCO2
InChIInChI=1S/C18H20INO/c1-2-20-18(13-5-8-16(19)9-6-13)15-7-10-17-14(12-15)4-3-11-21-17/h5-10,12,18,20H,2-4,11H2,1H3
InChIKeyYYLYJHTZGNWVOW-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.32
Rot. Bonds4

About N-[3,4-dihydro-2H-chromen-6-yl-(4-iodophenyl)methyl]ethanamine

N-[3,4-dihydro-2H-chromen-6-yl-(4-iodophenyl)methyl]ethanamine (PubChem CID 61027766) has the molecular formula C18H20INO and a molecular weight of 393.27 g/mol. Its IUPAC name is N-[3,4-dihydro-2H-chromen-6-yl-(4-iodophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[3,4-dihydro-2H-chromen-6-yl-(4-iodophenyl)methyl]ethanamine
PubChem CID61027766
Molecular FormulaC18H20INO
Molecular Weight393.27 g/mol
Exact Mass393.06
IUPAC NameN-[3,4-dihydro-2H-chromen-6-yl-(4-iodophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)cc1)c1ccc2c(c1)CCCO2
InChIInChI=1S/C18H20INO/c1-2-20-18(13-5-8-16(19)9-6-13)15-7-10-17-14(12-15)4-3-11-21-17/h5-10,12,18,20H,2-4,11H2,1H3
InChIKeyYYLYJHTZGNWVOW-UHFFFAOYSA-N
XLogP4.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.32
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

N-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine
CID 103216192
N-[2,3-dihydro-1-benzofuran-5-yl(phenyl)methyl]ethanamine
CID 43489842
N-[3,4-dihydro-2H-chromen-6-yl-(5-methylthiophen-2-yl)methyl]ethanamine
CID 61026721
N-[(3-chlorothiophen-2-yl)-(3,4-dihydro-2H-chromen-6-yl)methyl]ethanamine
CID 80643911
N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]propan-1-amine
CID 61027484
N-[3,4-dihydro-2H-chromen-6-yl-(2-methylfuran-3-yl)methyl]ethanamine
CID 61026469
N-[3,4-dihydro-2H-chromen-6-yl-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79691303
N-[2,3-dihydro-1-benzofuran-5-yl-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 63209957
1-(3,4-dihydro-2H-chromen-6-yl)-N-ethylpentan-1-amine
CID 61026967
1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyloctan-1-amine
CID 63503929
N-[2,3-dihydro-1-benzofuran-5-yl-(5-methylfuran-2-yl)methyl]ethanamine
CID 43489820
N-[(S)-2,3-dihydro-1-benzofuran-5-yl(pyridin-3-yl)methyl]ethanamine
CID 51695445

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydro-2H-chromen-6-yl-(4-iodophenyl)methyl]ethanamine?
The IUPAC name of N-[3,4-dihydro-2H-chromen-6-yl-(4-iodophenyl)methyl]ethanamine (CID 61027766) is N-[3,4-dihydro-2H-chromen-6-yl-(4-iodophenyl)methyl]ethanamine.
What is the SMILES notation for N-[3,4-dihydro-2H-chromen-6-yl-(4-iodophenyl)methyl]ethanamine?
The canonical SMILES for N-[3,4-dihydro-2H-chromen-6-yl-(4-iodophenyl)methyl]ethanamine is CCNC(c1ccc(I)cc1)c1ccc2c(c1)CCCO2.
What is the InChIKey of N-[3,4-dihydro-2H-chromen-6-yl-(4-iodophenyl)methyl]ethanamine?
The InChIKey is YYLYJHTZGNWVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO/c1-2-20-18(13-5-8-16(19)9-6-13)15-7-10-17-14(12-15)4-3-11-21-17/h5-10,12,18,20H,2-4,11H2,1H3.
What are the key properties of N-[3,4-dihydro-2H-chromen-6-yl-(4-iodophenyl)methyl]ethanamine?
N-[3,4-dihydro-2H-chromen-6-yl-(4-iodophenyl)methyl]ethanamine has a molecular weight of 393.27 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydro-2H-chromen-6-yl-(4-iodophenyl)methyl]ethanamine is sourced from PubChem (CID 61027766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).