3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate

C13H14ClN3O2 — CID 61493172

IUPAC3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCCCn2ccnc2)ccc1Cl
InChIInChI=1S/C13H14ClN3O2/c14-11-3-2-10(8-12(11)15)13(18)19-7-1-5-17-6-4-16-9-17/h2-4,6,8-9H,1,5,7,15H2
InChIKeySRQZPGCYKWXBHF-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.37
Rot. Bonds5

About 3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate

3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate (PubChem CID 61493172) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate
PubChem CID61493172
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCCCn2ccnc2)ccc1Cl
InChIInChI=1S/C13H14ClN3O2/c14-11-3-2-10(8-12(11)15)13(18)19-7-1-5-17-6-4-16-9-17/h2-4,6,8-9H,1,5,7,15H2
InChIKeySRQZPGCYKWXBHF-UHFFFAOYSA-N
XLogP2.37
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate
CID 61492876
3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61492986
2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate
CID 47487654
5-hydroxypentyl 3-amino-4-chlorobenzoate
CID 55053199
3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate
CID 61492769
3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate
CID 61493246
3-amino-4-chloro-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 43695461
ethyl 3-(3-imidazol-1-ylpropoxy)benzoate
CID 139771562
propyl 4-(2-imidazol-1-ylethoxy)benzoate
CID 173412849
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate
CID 16578169
3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate
CID 103298018
(3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate
CID 22908181

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate?
The IUPAC name of 3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate (CID 61493172) is 3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate.
What is the SMILES notation for 3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate?
The canonical SMILES for 3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCCCn2ccnc2)ccc1Cl.
What is the InChIKey of 3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate?
The InChIKey is SRQZPGCYKWXBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c14-11-3-2-10(8-12(11)15)13(18)19-7-1-5-17-6-4-16-9-17/h2-4,6,8-9H,1,5,7,15H2.
What are the key properties of 3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate?
3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate has a molecular weight of 279.73 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate is sourced from PubChem (CID 61493172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).