1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol

C20H28Cl2N2O3 — CID 176952574

IUPAC1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol
SMILESCNCc1ccc(Cl)cc1.Cc1ccc(Cl)cc1.O=CO.OC1CCNC1
InChIInChI=1S/C8H10ClN.C7H7Cl.C4H9NO.CH2O2/c1-10-6-7-2-4-8(9)5-3-7;1-6-2-4-7(8)5-3-6;6-4-1-2-5-3-4;2-1-3/h2-5,10H,6H2,1H3;2-5H,1H3;4-6H,1-3H2;1H,(H,2,3)
InChIKeyWJSJMZYOZOWCOH-UHFFFAOYSA-N
MW415.36 g/mol
LogP3.75
Rot. Bonds2

About 1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol

1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol (PubChem CID 176952574) has the molecular formula C20H28Cl2N2O3 and a molecular weight of 415.36 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol.

Molecular Properties

Compound Name1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol
PubChem CID176952574
Molecular FormulaC20H28Cl2N2O3
Molecular Weight415.36 g/mol
Exact Mass414.15
IUPAC Name1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol
SMILESCNCc1ccc(Cl)cc1.Cc1ccc(Cl)cc1.O=CO.OC1CCNC1
InChIInChI=1S/C8H10ClN.C7H7Cl.C4H9NO.CH2O2/c1-10-6-7-2-4-8(9)5-3-7;1-6-2-4-7(8)5-3-6;6-4-1-2-5-3-4;2-1-3/h2-5,10H,6H2,1H3;2-5H,1H3;4-6H,1-3H2;1H,(H,2,3)
InChIKeyWJSJMZYOZOWCOH-UHFFFAOYSA-N
XLogP3.75
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol?
The IUPAC name of 1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol (CID 176952574) is 1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol.
What is the SMILES notation for 1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol?
The canonical SMILES for 1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol is CNCc1ccc(Cl)cc1.Cc1ccc(Cl)cc1.O=CO.OC1CCNC1.
What is the InChIKey of 1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol?
The InChIKey is WJSJMZYOZOWCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN.C7H7Cl.C4H9NO.CH2O2/c1-10-6-7-2-4-8(9)5-3-7;1-6-2-4-7(8)5-3-6;6-4-1-2-5-3-4;2-1-3/h2-5,10H,6H2,1H3;2-5H,1H3;4-6H,1-3H2;1H,(H,2,3).
What are the key properties of 1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol?
1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol has a molecular weight of 415.36 g/mol, XLogP of 3.75, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol is sourced from PubChem (CID 176952574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).