N-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid

C17H20ClNO5 — CID 2961140

IUPACN-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid
SMILESClc1ccc(OCC#CCNC2CCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H18ClNO.C2H2O4/c16-13-7-9-15(10-8-13)18-12-4-3-11-17-14-5-1-2-6-14;3-1(4)2(5)6/h7-10,14,17H,1-2,5-6,11-12H2;(H,3,4)(H,5,6)
InChIKeyYCHPZQMMXGLABV-UHFFFAOYSA-N
MW353.80 g/mol
LogP2.41
Rot. Bonds4

About N-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid

N-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid (PubChem CID 2961140) has the molecular formula C17H20ClNO5 and a molecular weight of 353.80 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid
PubChem CID2961140
Molecular FormulaC17H20ClNO5
Molecular Weight353.80 g/mol
Exact Mass353.10
IUPAC NameN-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid
SMILESClc1ccc(OCC#CCNC2CCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H18ClNO.C2H2O4/c16-13-7-9-15(10-8-13)18-12-4-3-11-17-14-5-1-2-6-14;3-1(4)2(5)6/h7-10,14,17H,1-2,5-6,11-12H2;(H,3,4)(H,5,6)
InChIKeyYCHPZQMMXGLABV-UHFFFAOYSA-N
XLogP2.41
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid
CID 2944317
N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclopentanamine
CID 2195603
1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid
CID 2961115
4-(4-chlorophenoxy)-N-(2-methoxyethyl)but-2-yn-1-amine;oxalic acid
CID 2961674
2-(4-chlorophenoxy)-N-cyclooctylacetamide
CID 875180
3-(4-chlorophenoxy)-N-cyclopentylpropanamide
CID 108790008
2-(4-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535016
1-but-2-ynoxy-4-chlorobenzene
CID 64765646
cyclohexyl 2-(4-chlorophenoxy)acetate
CID 836188
1-(4-chlorophenoxy)-3-(cyclooctylamino)propan-2-ol
CID 60635581
N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid
CID 2948780
(2S)-2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-cyclopentylpropanamide
CID 7830989

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid?
The IUPAC name of N-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid (CID 2961140) is N-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid.
What is the SMILES notation for N-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid?
The canonical SMILES for N-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid is Clc1ccc(OCC#CCNC2CCCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid?
The InChIKey is YCHPZQMMXGLABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO.C2H2O4/c16-13-7-9-15(10-8-13)18-12-4-3-11-17-14-5-1-2-6-14;3-1(4)2(5)6/h7-10,14,17H,1-2,5-6,11-12H2;(H,3,4)(H,5,6).
What are the key properties of N-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid?
N-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid has a molecular weight of 353.80 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid is sourced from PubChem (CID 2961140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).