(1S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-2-ylethanamine

C12H16N4 — CID 78921600

IUPAC(1S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-2-ylethanamine
SMILESC[C@H](NCc1cncn1C)c1ccccn1
InChIInChI=1S/C12H16N4/c1-10(12-5-3-4-6-14-12)15-8-11-7-13-9-16(11)2/h3-7,9-10,15H,8H2,1-2H3/t10-/m0/s1
InChIKeyNLIHCRUEIVOCGB-JTQLQIEISA-N
MW216.29 g/mol
LogP1.67
Rot. Bonds4

About (1S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-2-ylethanamine

(1S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-2-ylethanamine (PubChem CID 78921600) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is (1S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-2-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-2-ylethanamine
PubChem CID78921600
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name(1S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-2-ylethanamine
SMILESC[C@H](NCc1cncn1C)c1ccccn1
InChIInChI=1S/C12H16N4/c1-10(12-5-3-4-6-14-12)15-8-11-7-13-9-16(11)2/h3-7,9-10,15H,8H2,1-2H3/t10-/m0/s1
InChIKeyNLIHCRUEIVOCGB-JTQLQIEISA-N
XLogP1.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(3-methyltriazol-4-yl)methyl]-1-pyridin-2-ylethanamine
CID 103739296
(1R)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 81405813
(1R)-1-pyridin-2-yl-N-(pyrimidin-2-ylmethyl)ethanamine
CID 81407076
(1R)-1-pyridin-2-yl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 81402120
(1S)-N-[(2-methyltetrazol-5-yl)methyl]-1-pyridin-2-ylethanamine
CID 107042589
(1R)-N-[(2-methyltetrazol-5-yl)methyl]-1-pyridin-2-ylethanamine
CID 107042590
1-(4-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 62997912
2-[(3-methylimidazol-4-yl)methylamino]propan-1-ol
CID 66117228
N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115680207
(1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 81364798
1-[2-(difluoromethoxy)phenyl]-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 63000114
N-[(5-methyl-3-pyridinyl)methyl]-1-pyridin-2-ylethanamine
CID 113349294

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-2-ylethanamine?
The IUPAC name of (1S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-2-ylethanamine (CID 78921600) is (1S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-2-ylethanamine.
What is the SMILES notation for (1S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-2-ylethanamine?
The canonical SMILES for (1S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-2-ylethanamine is C[C@H](NCc1cncn1C)c1ccccn1.
What is the InChIKey of (1S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-2-ylethanamine?
The InChIKey is NLIHCRUEIVOCGB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N4/c1-10(12-5-3-4-6-14-12)15-8-11-7-13-9-16(11)2/h3-7,9-10,15H,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-2-ylethanamine?
(1S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-2-ylethanamine has a molecular weight of 216.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-2-ylethanamine is sourced from PubChem (CID 78921600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).