5-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline

C15H18ClN3O — CID 62746982

IUPAC5-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline
SMILESCCCOc1ccc(Cl)cc1NCc1ccnc(C)n1
InChIInChI=1S/C15H18ClN3O/c1-3-8-20-15-5-4-12(16)9-14(15)18-10-13-6-7-17-11(2)19-13/h4-7,9,18H,3,8,10H2,1-2H3
InChIKeyJTKLKDGMDPWMOT-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.84
Rot. Bonds6

About 5-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline

5-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline (PubChem CID 62746982) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 5-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline.

Molecular Properties

Compound Name5-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline
PubChem CID62746982
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name5-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline
SMILESCCCOc1ccc(Cl)cc1NCc1ccnc(C)n1
InChIInChI=1S/C15H18ClN3O/c1-3-8-20-15-5-4-12(16)9-14(15)18-10-13-6-7-17-11(2)19-13/h4-7,9,18H,3,8,10H2,1-2H3
InChIKeyJTKLKDGMDPWMOT-UHFFFAOYSA-N
XLogP3.84
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline
CID 62748401
5-chloro-2-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747144
5-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-2-propoxyaniline
CID 103347674
4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine
CID 63592969
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-propoxyaniline
CID 63453538
5-chloro-N-[(5-methylfuran-2-yl)methyl]-2-propoxyaniline
CID 54864869
5-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxyaniline
CID 87029729
5-chloro-N-[(5-iodofuran-2-yl)methyl]-2-propoxyaniline
CID 63453193
3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile
CID 60934911
4-[(5-chloro-2-propoxyanilino)methyl]-2-fluorophenol
CID 107685652
2-methoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
CID 62747520
5-chloro-2-(2-ethoxyethoxy)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)aniline
CID 71917007

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline?
The IUPAC name of 5-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline (CID 62746982) is 5-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline.
What is the SMILES notation for 5-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline?
The canonical SMILES for 5-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline is CCCOc1ccc(Cl)cc1NCc1ccnc(C)n1.
What is the InChIKey of 5-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline?
The InChIKey is JTKLKDGMDPWMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-3-8-20-15-5-4-12(16)9-14(15)18-10-13-6-7-17-11(2)19-13/h4-7,9,18H,3,8,10H2,1-2H3.
What are the key properties of 5-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline?
5-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline has a molecular weight of 291.78 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline is sourced from PubChem (CID 62746982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).