(1S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-pyridin-4-ylethanamine

C12H15ClN4 — CID 81410114

IUPAC(1S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-pyridin-4-ylethanamine
SMILESC[C@H](NCc1ncc(Cl)n1C)c1ccncc1
InChIInChI=1S/C12H15ClN4/c1-9(10-3-5-14-6-4-10)15-8-12-16-7-11(13)17(12)2/h3-7,9,15H,8H2,1-2H3/t9-/m0/s1
InChIKeyOIUMLRNRNSUTTP-VIFPVBQESA-N
MW250.73 g/mol
LogP2.32
Rot. Bonds4

About (1S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-pyridin-4-ylethanamine

(1S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-pyridin-4-ylethanamine (PubChem CID 81410114) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is (1S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-pyridin-4-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-pyridin-4-ylethanamine
PubChem CID81410114
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name(1S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-pyridin-4-ylethanamine
SMILESC[C@H](NCc1ncc(Cl)n1C)c1ccncc1
InChIInChI=1S/C12H15ClN4/c1-9(10-3-5-14-6-4-10)15-8-12-16-7-11(13)17(12)2/h3-7,9,15H,8H2,1-2H3/t9-/m0/s1
InChIKeyOIUMLRNRNSUTTP-VIFPVBQESA-N
XLogP2.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 60694693
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-methylbutan-2-amine
CID 43088251
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 60694660
(2S)-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-methylbutan-1-ol
CID 79249698
(1R)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 81405813
N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-4-ylethanamine
CID 86787300
(1R)-N-[(3,5-dichlorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 81406292
(1R)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1-pyridin-4-ylethanamine
CID 81409705
1-pyridin-4-yl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 62759133
1-pyridin-4-yl-N-(pyrimidin-4-ylmethyl)ethanamine
CID 62760038
N-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1-pyridin-4-ylethanamine
CID 86787323
1-pyridin-4-yl-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 62758658

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-pyridin-4-ylethanamine?
The IUPAC name of (1S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-pyridin-4-ylethanamine (CID 81410114) is (1S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-pyridin-4-ylethanamine.
What is the SMILES notation for (1S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-pyridin-4-ylethanamine?
The canonical SMILES for (1S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-pyridin-4-ylethanamine is C[C@H](NCc1ncc(Cl)n1C)c1ccncc1.
What is the InChIKey of (1S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-pyridin-4-ylethanamine?
The InChIKey is OIUMLRNRNSUTTP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15ClN4/c1-9(10-3-5-14-6-4-10)15-8-12-16-7-11(13)17(12)2/h3-7,9,15H,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-pyridin-4-ylethanamine?
(1S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-pyridin-4-ylethanamine has a molecular weight of 250.73 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-pyridin-4-ylethanamine is sourced from PubChem (CID 81410114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).