[4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine

C12H18ClN3O — CID 117026857

IUPAC[4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine
SMILESCOc1ccc(N2CCNC(CN)C2)cc1Cl
InChIInChI=1S/C12H18ClN3O/c1-17-12-3-2-10(6-11(12)13)16-5-4-15-9(7-14)8-16/h2-3,6,9,15H,4-5,7-8,14H2,1H3
InChIKeyKVQMRYGEPHRTFE-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.09
Rot. Bonds3

About [4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine

[4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine (PubChem CID 117026857) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is [4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine.

Molecular Properties

Compound Name[4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine
PubChem CID117026857
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name[4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine
SMILESCOc1ccc(N2CCNC(CN)C2)cc1Cl
InChIInChI=1S/C12H18ClN3O/c1-17-12-3-2-10(6-11(12)13)16-5-4-15-9(7-14)8-16/h2-3,6,9,15H,4-5,7-8,14H2,1H3
InChIKeyKVQMRYGEPHRTFE-UHFFFAOYSA-N
XLogP1.09
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.09
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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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine?
The IUPAC name of [4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine (CID 117026857) is [4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine.
What is the SMILES notation for [4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine?
The canonical SMILES for [4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine is COc1ccc(N2CCNC(CN)C2)cc1Cl.
What is the InChIKey of [4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine?
The InChIKey is KVQMRYGEPHRTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-17-12-3-2-10(6-11(12)13)16-5-4-15-9(7-14)8-16/h2-3,6,9,15H,4-5,7-8,14H2,1H3.
What are the key properties of [4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine?
[4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine has a molecular weight of 255.75 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine is sourced from PubChem (CID 117026857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).