(1S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine

C18H23N3O — CID 99927767

IUPAC(1S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine
SMILESC[C@@H](c1ccncn1)N(C)Cc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C18H23N3O/c1-13(16-7-8-19-12-20-16)21(4)11-14-5-6-17-15(9-14)10-18(2,3)22-17/h5-9,12-13H,10-11H2,1-4H3/t13-/m0/s1
InChIKeyFSGBPEMJHZKMGB-ZDUSSCGKSA-N
MW297.40 g/mol
LogP3.38
Rot. Bonds4

About (1S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine

(1S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine (PubChem CID 99927767) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (1S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine
PubChem CID99927767
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(1S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine
SMILESC[C@@H](c1ccncn1)N(C)Cc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C18H23N3O/c1-13(16-7-8-19-12-20-16)21(4)11-14-5-6-17-15(9-14)10-18(2,3)22-17/h5-9,12-13H,10-11H2,1-4H3/t13-/m0/s1
InChIKeyFSGBPEMJHZKMGB-ZDUSSCGKSA-N
XLogP3.38
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
The IUPAC name of (1S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine (CID 99927767) is (1S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine.
What is the SMILES notation for (1S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
The canonical SMILES for (1S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine is C[C@@H](c1ccncn1)N(C)Cc1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of (1S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
The InChIKey is FSGBPEMJHZKMGB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O/c1-13(16-7-8-19-12-20-16)21(4)11-14-5-6-17-15(9-14)10-18(2,3)22-17/h5-9,12-13H,10-11H2,1-4H3/t13-/m0/s1.
What are the key properties of (1S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
(1S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine has a molecular weight of 297.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine is sourced from PubChem (CID 99927767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).