N-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid

C16H22N2O7 — CID 2949061

IUPACN-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccc(OCCCNC2CCCC2)cc1
InChIInChI=1S/C14H20N2O3.C2H2O4/c17-16(18)13-6-8-14(9-7-13)19-11-3-10-15-12-4-1-2-5-12;3-1(4)2(5)6/h6-9,12,15H,1-5,10-11H2;(H,3,4)(H,5,6)
InChIKeyARJDZAKKFLCBIQ-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.05
Rot. Bonds7

About N-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid

N-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid (PubChem CID 2949061) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is N-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid.

Molecular Properties

Compound NameN-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid
PubChem CID2949061
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC NameN-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccc(OCCCNC2CCCC2)cc1
InChIInChI=1S/C14H20N2O3.C2H2O4/c17-16(18)13-6-8-14(9-7-13)19-11-3-10-15-12-4-1-2-5-12;3-1(4)2(5)6/h6-9,12,15H,1-5,10-11H2;(H,3,4)(H,5,6)
InChIKeyARJDZAKKFLCBIQ-UHFFFAOYSA-N
XLogP2.05
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid
CID 2948780
2-cyclopentyloxy-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 63828920
N-(3-phenoxypropyl)cyclohexanamine
CID 60683732
N-[2-(4-nitrophenyl)ethyl]cyclopentanamine
CID 43519882
[1-[2-(4-nitrophenoxy)ethylamino]cyclopentyl]methanol
CID 62518469
4-[2-(4-nitrophenoxy)ethylamino]pyrrolidin-2-one
CID 106189530
N-[3-(4-fluorophenoxy)propyl]cyclohexanamine
CID 60683502
2-methoxy-N-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-amine
CID 62086600
N-(furan-2-ylmethyl)-3-(4-nitrophenoxy)propan-1-amine;oxalic acid
CID 2922774
N-[2-(4-nitrophenoxy)ethyl]piperidin-1-amine
CID 83014373
1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid
CID 2961425

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid?
The IUPAC name of N-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid (CID 2949061) is N-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid.
What is the SMILES notation for N-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid?
The canonical SMILES for N-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1ccc(OCCCNC2CCCC2)cc1.
What is the InChIKey of N-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid?
The InChIKey is ARJDZAKKFLCBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.C2H2O4/c17-16(18)13-6-8-14(9-7-13)19-11-3-10-15-12-4-1-2-5-12;3-1(4)2(5)6/h6-9,12,15H,1-5,10-11H2;(H,3,4)(H,5,6).
What are the key properties of N-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid?
N-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid has a molecular weight of 354.36 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid is sourced from PubChem (CID 2949061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).