(1S)-1-(3-methyl-1-benzofuran-2-yl)-N-(pyrimidin-5-ylmethyl)ethanamine

C16H17N3O — CID 99834293

IUPAC(1S)-1-(3-methyl-1-benzofuran-2-yl)-N-(pyrimidin-5-ylmethyl)ethanamine
SMILESCc1c([C@H](C)NCc2cncnc2)oc2ccccc12
InChIInChI=1S/C16H17N3O/c1-11-14-5-3-4-6-15(14)20-16(11)12(2)19-9-13-7-17-10-18-8-13/h3-8,10,12,19H,9H2,1-2H3/t12-/m0/s1
InChIKeyIOLWSOXLDMCWDU-LBPRGKRZSA-N
MW267.33 g/mol
LogP3.38
Rot. Bonds4

About (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-(pyrimidin-5-ylmethyl)ethanamine

(1S)-1-(3-methyl-1-benzofuran-2-yl)-N-(pyrimidin-5-ylmethyl)ethanamine (PubChem CID 99834293) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-(pyrimidin-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-methyl-1-benzofuran-2-yl)-N-(pyrimidin-5-ylmethyl)ethanamine
PubChem CID99834293
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name(1S)-1-(3-methyl-1-benzofuran-2-yl)-N-(pyrimidin-5-ylmethyl)ethanamine
SMILESCc1c([C@H](C)NCc2cncnc2)oc2ccccc12
InChIInChI=1S/C16H17N3O/c1-11-14-5-3-4-6-15(14)20-16(11)12(2)19-9-13-7-17-10-18-8-13/h3-8,10,12,19H,9H2,1-2H3/t12-/m0/s1
InChIKeyIOLWSOXLDMCWDU-LBPRGKRZSA-N
XLogP3.38
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 43754997
1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 54885120
2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine
CID 104578826
(1S)-1-(3-methyl-1-benzofuran-2-yl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]ethanamine
CID 97230377
1-(3-methyl-1-benzofuran-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 61004796
2,2,2-trifluoro-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]ethanamine
CID 43755050
N-methyl-3-[[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]amino]methyl]benzamide
CID 97230701
1-naphthalen-1-yl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 62759136
(1S)-1-phenyl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 78950279
2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylpropan-1-amine
CID 63981303
1-(3-ethyl-1-benzofuran-2-yl)-N-(pyridin-4-ylmethyl)ethanamine
CID 43204821
(1S)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-(3-methyl-1-benzofuran-2-yl)ethanamine
CID 124571843

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-(pyrimidin-5-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-(pyrimidin-5-ylmethyl)ethanamine (CID 99834293) is (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-(pyrimidin-5-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-(pyrimidin-5-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-(pyrimidin-5-ylmethyl)ethanamine is Cc1c([C@H](C)NCc2cncnc2)oc2ccccc12.
What is the InChIKey of (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-(pyrimidin-5-ylmethyl)ethanamine?
The InChIKey is IOLWSOXLDMCWDU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N3O/c1-11-14-5-3-4-6-15(14)20-16(11)12(2)19-9-13-7-17-10-18-8-13/h3-8,10,12,19H,9H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-(pyrimidin-5-ylmethyl)ethanamine?
(1S)-1-(3-methyl-1-benzofuran-2-yl)-N-(pyrimidin-5-ylmethyl)ethanamine has a molecular weight of 267.33 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-(pyrimidin-5-ylmethyl)ethanamine is sourced from PubChem (CID 99834293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).