3-[(4-chlorophenyl)methylamino]propyl 2-methoxyacetate

C13H18ClNO3 — CID 82533468

IUPAC3-[(4-chlorophenyl)methylamino]propyl 2-methoxyacetate
SMILESCOCC(=O)OCCCNCc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO3/c1-17-10-13(16)18-8-2-7-15-9-11-3-5-12(14)6-4-11/h3-6,15H,2,7-10H2,1H3
InChIKeyZUGCVQHFHCFSNM-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.01
Rot. Bonds8

About 3-[(4-chlorophenyl)methylamino]propyl 2-methoxyacetate

3-[(4-chlorophenyl)methylamino]propyl 2-methoxyacetate (PubChem CID 82533468) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]propyl 2-methoxyacetate.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]propyl 2-methoxyacetate
PubChem CID82533468
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name3-[(4-chlorophenyl)methylamino]propyl 2-methoxyacetate
SMILESCOCC(=O)OCCCNCc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO3/c1-17-10-13(16)18-8-2-7-15-9-11-3-5-12(14)6-4-11/h3-6,15H,2,7-10H2,1H3
InChIKeyZUGCVQHFHCFSNM-UHFFFAOYSA-N
XLogP2.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxyphenyl)methylamino]propyl 2-methoxyacetate
CID 82533370
N-[(4-chlorophenyl)methyl]-3-methoxypropan-1-amine;hydrochloride
CID 17206437
4-[(4-chlorophenyl)methylamino]butanamide
CID 60865007
N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine
CID 131985015
3-[[4-(dimethylamino)phenyl]methylamino]propyl propanoate
CID 82533390
3-[(3,4-difluorophenyl)methylamino]propyl butanoate
CID 82532984
N-[(4-chlorophenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17206435
4-[(4-chlorophenyl)methylamino]-N,N-dimethylbutanamide
CID 54941099
2-[(4-chlorophenyl)methylamino]-N-(1-methoxypropan-2-yl)acetamide
CID 60684118
2-[(3-methoxyphenyl)methylamino]ethyl 2-methoxyacetate
CID 82533040
3-[(4-chlorophenyl)methylamino]propan-1-ol;hydrochloride
CID 47000639
N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215378

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]propyl 2-methoxyacetate?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]propyl 2-methoxyacetate (CID 82533468) is 3-[(4-chlorophenyl)methylamino]propyl 2-methoxyacetate.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]propyl 2-methoxyacetate?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]propyl 2-methoxyacetate is COCC(=O)OCCCNCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]propyl 2-methoxyacetate?
The InChIKey is ZUGCVQHFHCFSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-17-10-13(16)18-8-2-7-15-9-11-3-5-12(14)6-4-11/h3-6,15H,2,7-10H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylamino]propyl 2-methoxyacetate?
3-[(4-chlorophenyl)methylamino]propyl 2-methoxyacetate has a molecular weight of 271.74 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]propyl 2-methoxyacetate is sourced from PubChem (CID 82533468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).