2-butyl-5-[(4-chlorophenyl)methylidene]-N-[3-(dimethylamino)propoxy]cyclopenten-1-amine

C21H31ClN2O — CID 57229476

IUPAC2-butyl-5-[(4-chlorophenyl)methylidene]-N-[3-(dimethylamino)propoxy]cyclopenten-1-amine
SMILESCCCCC1=C(NOCCCN(C)C)C(=Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H31ClN2O/c1-4-5-7-18-10-11-19(16-17-8-12-20(22)13-9-17)21(18)23-25-15-6-14-24(2)3/h8-9,12-13,16,23H,4-7,10-11,14-15H2,1-3H3
InChIKeyXCSLXEXOTNABQE-UHFFFAOYSA-N
MW362.95 g/mol
LogP5.43
Rot. Bonds10

About 2-butyl-5-[(4-chlorophenyl)methylidene]-N-[3-(dimethylamino)propoxy]cyclopenten-1-amine

2-butyl-5-[(4-chlorophenyl)methylidene]-N-[3-(dimethylamino)propoxy]cyclopenten-1-amine (PubChem CID 57229476) has the molecular formula C21H31ClN2O and a molecular weight of 362.95 g/mol. Its IUPAC name is 2-butyl-5-[(4-chlorophenyl)methylidene]-N-[3-(dimethylamino)propoxy]cyclopenten-1-amine.

Molecular Properties

Compound Name2-butyl-5-[(4-chlorophenyl)methylidene]-N-[3-(dimethylamino)propoxy]cyclopenten-1-amine
PubChem CID57229476
Molecular FormulaC21H31ClN2O
Molecular Weight362.95 g/mol
Exact Mass362.21
IUPAC Name2-butyl-5-[(4-chlorophenyl)methylidene]-N-[3-(dimethylamino)propoxy]cyclopenten-1-amine
SMILESCCCCC1=C(NOCCCN(C)C)C(=Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H31ClN2O/c1-4-5-7-18-10-11-19(16-17-8-12-20(22)13-9-17)21(18)23-25-15-6-14-24(2)3/h8-9,12-13,16,23H,4-7,10-11,14-15H2,1-3H3
InChIKeyXCSLXEXOTNABQE-UHFFFAOYSA-N
XLogP5.43
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.95
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methylamino]oxy-N,N-diethylethanamine
CID 3046188
6-[(4-chlorophenyl)methylidene]-N-[2-(propan-2-ylamino)ethoxy]cyclohexen-1-amine
CID 56613448
8-benzylidene-N-[3-(dimethylamino)propoxy]cycloocten-1-amine
CID 56613452
6-[(4-chlorophenyl)methylidene]-N-[3-[di(propan-2-yl)amino]propoxy]cyclohexen-1-amine
CID 56620931
1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 56976968
6-[(4-chlorophenyl)methylidene]-N-[2-[di(propan-2-yl)amino]ethoxy]-2-methylcyclohexen-1-amine
CID 56982194
1-(4-chlorophenyl)-N-(2-pyrrolidin-1-ylethoxy)ethenamine
CID 57002362
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]ethenamine
CID 57017294
1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 57018728
7-[chloro(phenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine
CID 57020288
2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine
CID 57032361
1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine
CID 57037626

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[(4-chlorophenyl)methylidene]-N-[3-(dimethylamino)propoxy]cyclopenten-1-amine?
The IUPAC name of 2-butyl-5-[(4-chlorophenyl)methylidene]-N-[3-(dimethylamino)propoxy]cyclopenten-1-amine (CID 57229476) is 2-butyl-5-[(4-chlorophenyl)methylidene]-N-[3-(dimethylamino)propoxy]cyclopenten-1-amine.
What is the SMILES notation for 2-butyl-5-[(4-chlorophenyl)methylidene]-N-[3-(dimethylamino)propoxy]cyclopenten-1-amine?
The canonical SMILES for 2-butyl-5-[(4-chlorophenyl)methylidene]-N-[3-(dimethylamino)propoxy]cyclopenten-1-amine is CCCCC1=C(NOCCCN(C)C)C(=Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-butyl-5-[(4-chlorophenyl)methylidene]-N-[3-(dimethylamino)propoxy]cyclopenten-1-amine?
The InChIKey is XCSLXEXOTNABQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O/c1-4-5-7-18-10-11-19(16-17-8-12-20(22)13-9-17)21(18)23-25-15-6-14-24(2)3/h8-9,12-13,16,23H,4-7,10-11,14-15H2,1-3H3.
What are the key properties of 2-butyl-5-[(4-chlorophenyl)methylidene]-N-[3-(dimethylamino)propoxy]cyclopenten-1-amine?
2-butyl-5-[(4-chlorophenyl)methylidene]-N-[3-(dimethylamino)propoxy]cyclopenten-1-amine has a molecular weight of 362.95 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[(4-chlorophenyl)methylidene]-N-[3-(dimethylamino)propoxy]cyclopenten-1-amine is sourced from PubChem (CID 57229476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).