N-[(2,4-dimethoxy-3-methylphenyl)methyl]cyclohexanamine;oxalic acid

C18H27NO6 — CID 2849724

IUPACN-[(2,4-dimethoxy-3-methylphenyl)methyl]cyclohexanamine;oxalic acid
SMILESCOc1ccc(CNC2CCCCC2)c(OC)c1C.O=C(O)C(=O)O
InChIInChI=1S/C16H25NO2.C2H2O4/c1-12-15(18-2)10-9-13(16(12)19-3)11-17-14-7-5-4-6-8-14;3-1(4)2(5)6/h9-10,14,17H,4-8,11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyPESFUXAJKBKMLS-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.59
Rot. Bonds5

About N-[(2,4-dimethoxy-3-methylphenyl)methyl]cyclohexanamine;oxalic acid

N-[(2,4-dimethoxy-3-methylphenyl)methyl]cyclohexanamine;oxalic acid (PubChem CID 2849724) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[(2,4-dimethoxy-3-methylphenyl)methyl]cyclohexanamine;oxalic acid.

Molecular Properties

Compound NameN-[(2,4-dimethoxy-3-methylphenyl)methyl]cyclohexanamine;oxalic acid
PubChem CID2849724
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC NameN-[(2,4-dimethoxy-3-methylphenyl)methyl]cyclohexanamine;oxalic acid
SMILESCOc1ccc(CNC2CCCCC2)c(OC)c1C.O=C(O)C(=O)O
InChIInChI=1S/C16H25NO2.C2H2O4/c1-12-15(18-2)10-9-13(16(12)19-3)11-17-14-7-5-4-6-8-14;3-1(4)2(5)6/h9-10,14,17H,4-8,11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyPESFUXAJKBKMLS-UHFFFAOYSA-N
XLogP2.59
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxy-3,4-dimethylphenyl)methyl]cyclopentanamine
CID 97179137
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine
CID 63626731
N-[(2,4-dimethoxy-3-methylphenyl)methyl]pyrrolidin-3-amine
CID 115118851
1-cyclopentyl-3-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]urea
CID 110775953
(1R,2S,3R)-3-[(2,4-dimethoxy-3-methylphenyl)methylamino]cyclopentane-1,2-diol
CID 155497026
2-[2-[(cyclopentylamino)methyl]-6-methoxyphenoxy]acetic acid
CID 102535746
N-[(2,3-dimethoxyphenyl)methyl]cyclopentanamine;hydrobromide
CID 75531449
2-(cyclopentylamino)-1-(4-methoxy-2,3-dimethylphenyl)ethanone
CID 96677935
methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride
CID 90484155
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3,4-dimethylaniline;oxalic acid
CID 172885008
N-benzyl-4-[(cyclohexylamino)methyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 22734198
4-[(4-methoxynaphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509661

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxy-3-methylphenyl)methyl]cyclohexanamine;oxalic acid?
The IUPAC name of N-[(2,4-dimethoxy-3-methylphenyl)methyl]cyclohexanamine;oxalic acid (CID 2849724) is N-[(2,4-dimethoxy-3-methylphenyl)methyl]cyclohexanamine;oxalic acid.
What is the SMILES notation for N-[(2,4-dimethoxy-3-methylphenyl)methyl]cyclohexanamine;oxalic acid?
The canonical SMILES for N-[(2,4-dimethoxy-3-methylphenyl)methyl]cyclohexanamine;oxalic acid is COc1ccc(CNC2CCCCC2)c(OC)c1C.O=C(O)C(=O)O.
What is the InChIKey of N-[(2,4-dimethoxy-3-methylphenyl)methyl]cyclohexanamine;oxalic acid?
The InChIKey is PESFUXAJKBKMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.C2H2O4/c1-12-15(18-2)10-9-13(16(12)19-3)11-17-14-7-5-4-6-8-14;3-1(4)2(5)6/h9-10,14,17H,4-8,11H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-[(2,4-dimethoxy-3-methylphenyl)methyl]cyclohexanamine;oxalic acid?
N-[(2,4-dimethoxy-3-methylphenyl)methyl]cyclohexanamine;oxalic acid has a molecular weight of 353.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxy-3-methylphenyl)methyl]cyclohexanamine;oxalic acid is sourced from PubChem (CID 2849724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).