3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol

C14H21ClN2O — CID 81150733

IUPAC3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol
SMILESCNCc1ccc(N(C)CC2CC(O)C2)c(Cl)c1
InChIInChI=1S/C14H21ClN2O/c1-16-8-10-3-4-14(13(15)7-10)17(2)9-11-5-12(18)6-11/h3-4,7,11-12,16,18H,5-6,8-9H2,1-2H3
InChIKeyQIUWQNOUUBHBAK-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.27
Rot. Bonds5

About 3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol

3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol (PubChem CID 81150733) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol
PubChem CID81150733
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol
SMILESCNCc1ccc(N(C)CC2CC(O)C2)c(Cl)c1
InChIInChI=1S/C14H21ClN2O/c1-16-8-10-3-4-14(13(15)7-10)17(2)9-11-5-12(18)6-11/h3-4,7,11-12,16,18H,5-6,8-9H2,1-2H3
InChIKeyQIUWQNOUUBHBAK-UHFFFAOYSA-N
XLogP2.27
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol (CID 81150733) is 3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol is CNCc1ccc(N(C)CC2CC(O)C2)c(Cl)c1.
What is the InChIKey of 3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol?
The InChIKey is QIUWQNOUUBHBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-16-8-10-3-4-14(13(15)7-10)17(2)9-11-5-12(18)6-11/h3-4,7,11-12,16,18H,5-6,8-9H2,1-2H3.
What are the key properties of 3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol?
3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol has a molecular weight of 268.79 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 81150733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).