N-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]cyclopentanamine;oxalic acid

C19H26ClNO5 — CID 2949001

IUPACN-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]cyclopentanamine;oxalic acid
SMILESC=CCc1cccc(Cl)c1OCCCNC1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C17H24ClNO.C2H2O4/c1-2-7-14-8-5-11-16(18)17(14)20-13-6-12-19-15-9-3-4-10-15;3-1(4)2(5)6/h2,5,8,11,15,19H,1,3-4,6-7,9-10,12-13H2;(H,3,4)(H,5,6)
InChIKeyPDEXWAASRHRSSD-UHFFFAOYSA-N
MW383.87 g/mol
LogP3.53
Rot. Bonds8

About N-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]cyclopentanamine;oxalic acid

N-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]cyclopentanamine;oxalic acid (PubChem CID 2949001) has the molecular formula C19H26ClNO5 and a molecular weight of 383.87 g/mol. Its IUPAC name is N-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]cyclopentanamine;oxalic acid.

Molecular Properties

Compound NameN-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]cyclopentanamine;oxalic acid
PubChem CID2949001
Molecular FormulaC19H26ClNO5
Molecular Weight383.87 g/mol
Exact Mass383.15
IUPAC NameN-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]cyclopentanamine;oxalic acid
SMILESC=CCc1cccc(Cl)c1OCCCNC1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C17H24ClNO.C2H2O4/c1-2-7-14-8-5-11-16(18)17(14)20-13-6-12-19-15-9-3-4-10-15;3-1(4)2(5)6/h2,5,8,11,15,19H,1,3-4,6-7,9-10,12-13H2;(H,3,4)(H,5,6)
InChIKeyPDEXWAASRHRSSD-UHFFFAOYSA-N
XLogP3.53
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.87
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]cyclopentanamine;oxalic acid?
The IUPAC name of N-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]cyclopentanamine;oxalic acid (CID 2949001) is N-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]cyclopentanamine;oxalic acid.
What is the SMILES notation for N-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]cyclopentanamine;oxalic acid?
The canonical SMILES for N-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]cyclopentanamine;oxalic acid is C=CCc1cccc(Cl)c1OCCCNC1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of N-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]cyclopentanamine;oxalic acid?
The InChIKey is PDEXWAASRHRSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO.C2H2O4/c1-2-7-14-8-5-11-16(18)17(14)20-13-6-12-19-15-9-3-4-10-15;3-1(4)2(5)6/h2,5,8,11,15,19H,1,3-4,6-7,9-10,12-13H2;(H,3,4)(H,5,6).
What are the key properties of N-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]cyclopentanamine;oxalic acid?
N-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]cyclopentanamine;oxalic acid has a molecular weight of 383.87 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]cyclopentanamine;oxalic acid is sourced from PubChem (CID 2949001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).