2-chloro-4-methoxy-N-(2-piperazin-1-ylethyl)aniline

C13H20ClN3O — CID 115230289

IUPAC2-chloro-4-methoxy-N-(2-piperazin-1-ylethyl)aniline
SMILESCOc1ccc(NCCN2CCNCC2)c(Cl)c1
InChIInChI=1S/C13H20ClN3O/c1-18-11-2-3-13(12(14)10-11)16-6-9-17-7-4-15-5-8-17/h2-3,10,15-16H,4-9H2,1H3
InChIKeyOTSBTLVXTHNTLO-UHFFFAOYSA-N
MW269.78 g/mol
LogP1.67
Rot. Bonds5

About 2-chloro-4-methoxy-N-(2-piperazin-1-ylethyl)aniline

2-chloro-4-methoxy-N-(2-piperazin-1-ylethyl)aniline (PubChem CID 115230289) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 2-chloro-4-methoxy-N-(2-piperazin-1-ylethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-methoxy-N-(2-piperazin-1-ylethyl)aniline
PubChem CID115230289
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name2-chloro-4-methoxy-N-(2-piperazin-1-ylethyl)aniline
SMILESCOc1ccc(NCCN2CCNCC2)c(Cl)c1
InChIInChI=1S/C13H20ClN3O/c1-18-11-2-3-13(12(14)10-11)16-6-9-17-7-4-15-5-8-17/h2-3,10,15-16H,4-9H2,1H3
InChIKeyOTSBTLVXTHNTLO-UHFFFAOYSA-N
XLogP1.67
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-4-methoxyphenyl)methyl]piperazine
CID 5037695
1-[2-(2-chloro-4-methoxyphenyl)propyl]piperazine
CID 82305391
2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966429
2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208589
2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966428
1-(2-chloro-5-methoxyphenyl)piperazine
CID 18663028
2-chloro-N-(cyclopropylmethyl)-4-methoxyaniline
CID 130877520
2,4-dichloro-N-(2-piperidin-1-ylethyl)aniline
CID 54806085
methyl 4-(2-chloro-4-methoxyanilino)butanoate
CID 115233297
2-(2,5-dimethoxyphenyl)-N-(2-piperazin-1-ylethyl)acetamide
CID 119446777
1-(3-methoxyphenyl)-N-(2-piperazin-1-ylethyl)methanesulfonamide
CID 119966269
5-methyl-2-(2-piperazin-1-ylethylamino)benzonitrile
CID 114017441

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methoxy-N-(2-piperazin-1-ylethyl)aniline?
The IUPAC name of 2-chloro-4-methoxy-N-(2-piperazin-1-ylethyl)aniline (CID 115230289) is 2-chloro-4-methoxy-N-(2-piperazin-1-ylethyl)aniline.
What is the SMILES notation for 2-chloro-4-methoxy-N-(2-piperazin-1-ylethyl)aniline?
The canonical SMILES for 2-chloro-4-methoxy-N-(2-piperazin-1-ylethyl)aniline is COc1ccc(NCCN2CCNCC2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methoxy-N-(2-piperazin-1-ylethyl)aniline?
The InChIKey is OTSBTLVXTHNTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-18-11-2-3-13(12(14)10-11)16-6-9-17-7-4-15-5-8-17/h2-3,10,15-16H,4-9H2,1H3.
What are the key properties of 2-chloro-4-methoxy-N-(2-piperazin-1-ylethyl)aniline?
2-chloro-4-methoxy-N-(2-piperazin-1-ylethyl)aniline has a molecular weight of 269.78 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxy-N-(2-piperazin-1-ylethyl)aniline is sourced from PubChem (CID 115230289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).