methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate

C15H18ClN3O2 — CID 66129294

IUPACmethyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2cncn2C(C)C)ccc1Cl
InChIInChI=1S/C15H18ClN3O2/c1-10(2)19-9-17-7-12(19)8-18-11-4-5-14(16)13(6-11)15(20)21-3/h4-7,9-10,18H,8H2,1-3H3
InChIKeyGOTKYPZAXCJCFJ-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.52
Rot. Bonds5

About methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate

methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate (PubChem CID 66129294) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
PubChem CID66129294
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Namemethyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2cncn2C(C)C)ccc1Cl
InChIInChI=1S/C15H18ClN3O2/c1-10(2)19-9-17-7-12(19)8-18-11-4-5-14(16)13(6-11)15(20)21-3/h4-7,9-10,18H,8H2,1-3H3
InChIKeyGOTKYPZAXCJCFJ-UHFFFAOYSA-N
XLogP3.52
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine
CID 66163955
methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
CID 66130097
N-[4-[(3-propan-2-ylimidazol-4-yl)methylamino]phenyl]propanamide
CID 66131504
methyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118930
2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 107631241
2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide
CID 66129478
methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
CID 43672647
methyl 2-chloro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43672704
4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130876
methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate
CID 43672639
N-[(3-propan-2-ylimidazol-4-yl)methyl]-4-(triazol-2-yl)aniline
CID 66130925
2-methoxy-4-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66164345

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate (CID 66129294) is methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate is COC(=O)c1cc(NCc2cncn2C(C)C)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate?
The InChIKey is GOTKYPZAXCJCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-10(2)19-9-17-7-12(19)8-18-11-4-5-14(16)13(6-11)15(20)21-3/h4-7,9-10,18H,8H2,1-3H3.
What are the key properties of methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate?
methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate has a molecular weight of 307.78 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 66129294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).