3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline

C14H18ClN3O — CID 55114654

IUPAC3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2cnc(C)[nH]2)cc1Cl
InChIInChI=1S/C14H18ClN3O/c1-3-6-19-14-5-4-11(7-13(14)15)17-9-12-8-16-10(2)18-12/h4-5,7-8,17H,3,6,9H2,1-2H3,(H,16,18)
InChIKeyLAOHGDDHQKKQAN-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.77
Rot. Bonds6

About 3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline

3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline (PubChem CID 55114654) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline
PubChem CID55114654
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2cnc(C)[nH]2)cc1Cl
InChIInChI=1S/C14H18ClN3O/c1-3-6-19-14-5-4-11(7-13(14)15)17-9-12-8-16-10(2)18-12/h4-5,7-8,17H,3,6,9H2,1-2H3,(H,16,18)
InChIKeyLAOHGDDHQKKQAN-UHFFFAOYSA-N
XLogP3.77
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline
CID 63451065
3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 55114838
3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409189
5-[2-(4-bromo-2-chlorophenoxy)ethyl]-2-methyl-1H-imidazole
CID 70544848
3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propoxyaniline
CID 60934618
6-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]pyridin-3-amine
CID 62741207
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline
CID 63451154
3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 63450802
3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline
CID 55113512
4-bromo-3-methyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 62742136
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
CID 114452683
3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62955275

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline?
The IUPAC name of 3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline (CID 55114654) is 3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline.
What is the SMILES notation for 3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline?
The canonical SMILES for 3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline is CCCOc1ccc(NCc2cnc(C)[nH]2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline?
The InChIKey is LAOHGDDHQKKQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-3-6-19-14-5-4-11(7-13(14)15)17-9-12-8-16-10(2)18-12/h4-5,7-8,17H,3,6,9H2,1-2H3,(H,16,18).
What are the key properties of 3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline?
3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline has a molecular weight of 279.77 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline is sourced from PubChem (CID 55114654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).