N-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]ethanamine

C14H17N3 — CID 116898543

IUPACN-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]ethanamine
SMILESCCNCc1nccc(-c2cccc(C)c2)n1
InChIInChI=1S/C14H17N3/c1-3-15-10-14-16-8-7-13(17-14)12-6-4-5-11(2)9-12/h4-9,15H,3,10H2,1-2H3
InChIKeyHXXAVMJPBRZRBL-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.56
Rot. Bonds4

About N-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]ethanamine

N-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]ethanamine (PubChem CID 116898543) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is N-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]ethanamine
PubChem CID116898543
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC NameN-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]ethanamine
SMILESCCNCc1nccc(-c2cccc(C)c2)n1
InChIInChI=1S/C14H17N3/c1-3-15-10-14-16-8-7-13(17-14)12-6-4-5-11(2)9-12/h4-9,15H,3,10H2,1-2H3
InChIKeyHXXAVMJPBRZRBL-UHFFFAOYSA-N
XLogP2.56
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]ethanamine?
The IUPAC name of N-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]ethanamine (CID 116898543) is N-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]ethanamine is CCNCc1nccc(-c2cccc(C)c2)n1.
What is the InChIKey of N-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]ethanamine?
The InChIKey is HXXAVMJPBRZRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-3-15-10-14-16-8-7-13(17-14)12-6-4-5-11(2)9-12/h4-9,15H,3,10H2,1-2H3.
What are the key properties of N-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]ethanamine?
N-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]ethanamine has a molecular weight of 227.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]ethanamine is sourced from PubChem (CID 116898543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).