N-[4-(2,4-dimethylphenoxy)butyl]cyclohexanamine;oxalic acid

C20H31NO5 — CID 2944320

IUPACN-[4-(2,4-dimethylphenoxy)butyl]cyclohexanamine;oxalic acid
SMILESCc1ccc(OCCCCNC2CCCCC2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H29NO.C2H2O4/c1-15-10-11-18(16(2)14-15)20-13-7-6-12-19-17-8-4-3-5-9-17;3-1(4)2(5)6/h10-11,14,17,19H,3-9,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyPRPYLANQFJFMAG-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.54
Rot. Bonds7

About N-[4-(2,4-dimethylphenoxy)butyl]cyclohexanamine;oxalic acid

N-[4-(2,4-dimethylphenoxy)butyl]cyclohexanamine;oxalic acid (PubChem CID 2944320) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is N-[4-(2,4-dimethylphenoxy)butyl]cyclohexanamine;oxalic acid.

Molecular Properties

Compound NameN-[4-(2,4-dimethylphenoxy)butyl]cyclohexanamine;oxalic acid
PubChem CID2944320
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC NameN-[4-(2,4-dimethylphenoxy)butyl]cyclohexanamine;oxalic acid
SMILESCc1ccc(OCCCCNC2CCCCC2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H29NO.C2H2O4/c1-15-10-11-18(16(2)14-15)20-13-7-6-12-19-17-8-4-3-5-9-17;3-1(4)2(5)6/h10-11,14,17,19H,3-9,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyPRPYLANQFJFMAG-UHFFFAOYSA-N
XLogP3.54
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dimethylphenoxy)butyl]cyclohexanamine;oxalic acid?
The IUPAC name of N-[4-(2,4-dimethylphenoxy)butyl]cyclohexanamine;oxalic acid (CID 2944320) is N-[4-(2,4-dimethylphenoxy)butyl]cyclohexanamine;oxalic acid.
What is the SMILES notation for N-[4-(2,4-dimethylphenoxy)butyl]cyclohexanamine;oxalic acid?
The canonical SMILES for N-[4-(2,4-dimethylphenoxy)butyl]cyclohexanamine;oxalic acid is Cc1ccc(OCCCCNC2CCCCC2)c(C)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[4-(2,4-dimethylphenoxy)butyl]cyclohexanamine;oxalic acid?
The InChIKey is PRPYLANQFJFMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO.C2H2O4/c1-15-10-11-18(16(2)14-15)20-13-7-6-12-19-17-8-4-3-5-9-17;3-1(4)2(5)6/h10-11,14,17,19H,3-9,12-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[4-(2,4-dimethylphenoxy)butyl]cyclohexanamine;oxalic acid?
N-[4-(2,4-dimethylphenoxy)butyl]cyclohexanamine;oxalic acid has a molecular weight of 365.47 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dimethylphenoxy)butyl]cyclohexanamine;oxalic acid is sourced from PubChem (CID 2944320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).