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

C20H31NO5 — CID 2948780

IUPACN-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid
SMILESCC(C)(C)c1ccc(OCCCNC2CCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H29NO.C2H2O4/c1-18(2,3)15-9-11-17(12-10-15)20-14-6-13-19-16-7-4-5-8-16;3-1(4)2(5)6/h9-12,16,19H,4-8,13-14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyZZQDKJZVUPYFTJ-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.44
Rot. Bonds6

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

N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid (PubChem CID 2948780) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid.

Molecular Properties

Compound NameN-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid
PubChem CID2948780
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC NameN-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid
SMILESCC(C)(C)c1ccc(OCCCNC2CCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H29NO.C2H2O4/c1-18(2,3)15-9-11-17(12-10-15)20-14-6-13-19-16-7-4-5-8-16;3-1(4)2(5)6/h9-12,16,19H,4-8,13-14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyZZQDKJZVUPYFTJ-UHFFFAOYSA-N
XLogP3.44
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.44
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'}

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Related Compounds

N-[4-(4-tert-butylphenoxy)butyl]cyclopropanamine
CID 62454395
N-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid
CID 2949061
N-[2-(4-tert-butylphenoxy)ethyl]cyclopentanecarboxamide
CID 94868061
N-[2-(4-tert-butylphenoxy)ethyl]oxan-4-amine
CID 63099175
1-[3-(4-tert-butylphenoxy)propyl]-3-cyclopropylurea
CID 108882913
N-(3-phenoxypropyl)cyclohexanamine
CID 60683732
2-(4-tert-butylphenoxy)-N-(cyclohexylmethyl)ethanamine
CID 60664263
N-[3-(4-methylsulfanylphenoxy)propyl]cyclopentanamine
CID 63648269
N-[3-(4-fluorophenoxy)propyl]cyclohexanamine
CID 60683502
N-[4-(4-methylphenoxy)butyl]cyclopentanamine
CID 2948932
2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974527
N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid
CID 2934321

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid?
The IUPAC name of N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid (CID 2948780) is N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid.
What is the SMILES notation for N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid?
The canonical SMILES for N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid is CC(C)(C)c1ccc(OCCCNC2CCCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid?
The InChIKey is ZZQDKJZVUPYFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO.C2H2O4/c1-18(2,3)15-9-11-17(12-10-15)20-14-6-13-19-16-7-4-5-8-16;3-1(4)2(5)6/h9-12,16,19H,4-8,13-14H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid?
N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid has a molecular weight of 365.47 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid is sourced from PubChem (CID 2948780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).