3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-cyclopropylpropanamide

C15H21ClN2O3 — CID 78978873

IUPAC3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-cyclopropylpropanamide
SMILESCOc1cc(CNCCC(=O)NC2CC2)cc(Cl)c1OC
InChIInChI=1S/C15H21ClN2O3/c1-20-13-8-10(7-12(16)15(13)21-2)9-17-6-5-14(19)18-11-3-4-11/h7-8,11,17H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyRUNQIBGVMUVXDC-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.12
Rot. Bonds8

About 3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-cyclopropylpropanamide

3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-cyclopropylpropanamide (PubChem CID 78978873) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-cyclopropylpropanamide
PubChem CID78978873
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-cyclopropylpropanamide
SMILESCOc1cc(CNCCC(=O)NC2CC2)cc(Cl)c1OC
InChIInChI=1S/C15H21ClN2O3/c1-20-13-8-10(7-12(16)15(13)21-2)9-17-6-5-14(19)18-11-3-4-11/h7-8,11,17H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyRUNQIBGVMUVXDC-UHFFFAOYSA-N
XLogP2.12
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromo-4-methoxyphenyl)methylamino]-N-cyclopropylpropanamide
CID 78977857
ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate
CID 64579502
2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-propylacetamide
CID 43221381
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210561
N-cyclopropyl-3-[(3,5-dibromo-2-methoxyphenyl)methylamino]propanamide
CID 78977647
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718954
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632786
N-cyclopropyl-3-[(4-methylphenyl)methylamino]propanamide
CID 55090993
N-cyclopropyl-3-[(6-methoxy-3-pyridinyl)methylamino]propanamide
CID 55141324
2-[2-chloro-4-[(cyclobutylmethylamino)methyl]-6-methoxyphenoxy]acetamide
CID 43298481
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 6457206

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-cyclopropylpropanamide?
The IUPAC name of 3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-cyclopropylpropanamide (CID 78978873) is 3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-cyclopropylpropanamide.
What is the SMILES notation for 3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-cyclopropylpropanamide?
The canonical SMILES for 3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-cyclopropylpropanamide is COc1cc(CNCCC(=O)NC2CC2)cc(Cl)c1OC.
What is the InChIKey of 3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-cyclopropylpropanamide?
The InChIKey is RUNQIBGVMUVXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-20-13-8-10(7-12(16)15(13)21-2)9-17-6-5-14(19)18-11-3-4-11/h7-8,11,17H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-cyclopropylpropanamide?
3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-cyclopropylpropanamide has a molecular weight of 312.80 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-cyclopropylpropanamide is sourced from PubChem (CID 78978873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).