N-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine

C16H19N3O — CID 105118645

IUPACN-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine
SMILESCCNC(c1cncnc1)C1OCCc2ccccc21
InChIInChI=1S/C16H19N3O/c1-2-19-15(13-9-17-11-18-10-13)16-14-6-4-3-5-12(14)7-8-20-16/h3-6,9-11,15-16,19H,2,7-8H2,1H3
InChIKeyISQYKHNQQIMFMF-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.44
Rot. Bonds4

About N-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine

N-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine (PubChem CID 105118645) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is N-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine
PubChem CID105118645
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC NameN-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine
SMILESCCNC(c1cncnc1)C1OCCc2ccccc21
InChIInChI=1S/C16H19N3O/c1-2-19-15(13-9-17-11-18-10-13)16-14-6-4-3-5-12(14)7-8-20-16/h3-6,9-11,15-16,19H,2,7-8H2,1H3
InChIKeyISQYKHNQQIMFMF-UHFFFAOYSA-N
XLogP2.44
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylethanamine
CID 12536020
N-[cyclopentyl(3,4-dihydro-1H-isochromen-1-yl)methyl]ethanamine
CID 105080766
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-phenylmethanamine
CID 105083589
1-(3,4-dihydro-1H-isochromen-1-yl)-2-ethoxy-N-ethylethanamine
CID 105165027
1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine
CID 105077265
[3,4-dihydro-1H-isochromen-1-yl-(6-methyl-3-pyridinyl)methyl]hydrazine
CID 105305603
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-(1-propylpyrazol-4-yl)methanamine
CID 105103456
N-[3,4-dihydro-1H-isochromen-1-yl-(3-methyltriazol-4-yl)methyl]propan-1-amine
CID 105184735
3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanol
CID 105120022
(1R)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]propan-1-amine
CID 919561
1-(3,4-dihydro-1H-isochromen-1-yl)propan-1-amine
CID 546897
N-methyl-1-pyrimidin-5-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
CID 63250535

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine?
The IUPAC name of N-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine (CID 105118645) is N-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine?
The canonical SMILES for N-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine is CCNC(c1cncnc1)C1OCCc2ccccc21.
What is the InChIKey of N-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine?
The InChIKey is ISQYKHNQQIMFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-2-19-15(13-9-17-11-18-10-13)16-14-6-4-3-5-12(14)7-8-20-16/h3-6,9-11,15-16,19H,2,7-8H2,1H3.
What are the key properties of N-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine?
N-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine has a molecular weight of 269.35 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine is sourced from PubChem (CID 105118645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).