(1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine

C13H14ClN3 — CID 81354039

IUPAC(1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine
SMILESC[C@H](NCc1ncccn1)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3/c1-10(11-3-5-12(14)6-4-11)17-9-13-15-7-2-8-16-13/h2-8,10,17H,9H2,1H3/t10-/m0/s1
InChIKeyYYEQUZJJDWIOBV-JTQLQIEISA-N
MW247.73 g/mol
LogP2.98
Rot. Bonds4

About (1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine

(1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine (PubChem CID 81354039) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine
PubChem CID81354039
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name(1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine
SMILESC[C@H](NCc1ncccn1)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3/c1-10(11-3-5-12(14)6-4-11)17-9-13-15-7-2-8-16-13/h2-8,10,17H,9H2,1H3/t10-/m0/s1
InChIKeyYYEQUZJJDWIOBV-JTQLQIEISA-N
XLogP2.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(4-bromophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 81359642
1-(4-chlorophenyl)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]ethanamine
CID 61372938
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]phenol
CID 28645228
(1S)-1-(4-chlorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81353359
(1R)-1-pyridin-2-yl-N-(pyrimidin-2-ylmethyl)ethanamine
CID 81407076
(1R)-1-(4-chlorophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 81352293
(1R)-1-(4-chlorophenyl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]ethanamine
CID 107124106
N-[(3-chloro-2-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 115664149
(1S)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine
CID 156830681
(1R)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine
CID 156830628
4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953063
2-[[1-(4-chlorophenyl)ethylamino]methyl]benzonitrile
CID 60693747

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine (CID 81354039) is (1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine is C[C@H](NCc1ncccn1)c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine?
The InChIKey is YYEQUZJJDWIOBV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14ClN3/c1-10(11-3-5-12(14)6-4-11)17-9-13-15-7-2-8-16-13/h2-8,10,17H,9H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine?
(1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine has a molecular weight of 247.73 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine is sourced from PubChem (CID 81354039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).