N-[(4-methoxy-3-methylphenyl)methyl]adamantan-2-amine;oxalic acid

C21H29NO5 — CID 17367800

IUPACN-[(4-methoxy-3-methylphenyl)methyl]adamantan-2-amine;oxalic acid
SMILESCOc1ccc(CNC2C3CC4CC(C3)CC2C4)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C19H27NO.C2H2O4/c1-12-5-13(3-4-18(12)21-2)11-20-19-16-7-14-6-15(9-16)10-17(19)8-14;3-1(4)2(5)6/h3-5,14-17,19-20H,6-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLLKDQASYWRCRAZ-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.07
Rot. Bonds4

About N-[(4-methoxy-3-methylphenyl)methyl]adamantan-2-amine;oxalic acid

N-[(4-methoxy-3-methylphenyl)methyl]adamantan-2-amine;oxalic acid (PubChem CID 17367800) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[(4-methoxy-3-methylphenyl)methyl]adamantan-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[(4-methoxy-3-methylphenyl)methyl]adamantan-2-amine;oxalic acid
PubChem CID17367800
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC NameN-[(4-methoxy-3-methylphenyl)methyl]adamantan-2-amine;oxalic acid
SMILESCOc1ccc(CNC2C3CC4CC(C3)CC2C4)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C19H27NO.C2H2O4/c1-12-5-13(3-4-18(12)21-2)11-20-19-16-7-14-6-15(9-16)10-17(19)8-14;3-1(4)2(5)6/h3-5,14-17,19-20H,6-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLLKDQASYWRCRAZ-UHFFFAOYSA-N
XLogP3.07
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[(4-methoxy-3-methylphenyl)methyl]adamantan-2-amine;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

Related Compounds

5-[(2-adamantylamino)methyl]-2-methoxyphenol
CID 43221925
2-[4-[(2-adamantylamino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 1017360
N-[(3-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine
CID 29225745
4-[(4-methoxy-3-methylphenyl)methylamino]cyclohexan-1-ol
CID 43233134
N-[(4-methoxy-3-methylphenyl)methyl]cyclopent-3-en-1-amine
CID 115696394
2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042229
4-[(2-adamantylamino)methyl]benzene-1,2-diol
CID 43224561
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111630857
N-[(2-methoxyphenyl)methyl]adamantan-2-amine
CID 784414
N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methoxy-3-methylphenyl)propanamide
CID 133160744
1-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 99792914
tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103748537

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-methylphenyl)methyl]adamantan-2-amine;oxalic acid?
The IUPAC name of N-[(4-methoxy-3-methylphenyl)methyl]adamantan-2-amine;oxalic acid (CID 17367800) is N-[(4-methoxy-3-methylphenyl)methyl]adamantan-2-amine;oxalic acid.
What is the SMILES notation for N-[(4-methoxy-3-methylphenyl)methyl]adamantan-2-amine;oxalic acid?
The canonical SMILES for N-[(4-methoxy-3-methylphenyl)methyl]adamantan-2-amine;oxalic acid is COc1ccc(CNC2C3CC4CC(C3)CC2C4)cc1C.O=C(O)C(=O)O.
What is the InChIKey of N-[(4-methoxy-3-methylphenyl)methyl]adamantan-2-amine;oxalic acid?
The InChIKey is LLKDQASYWRCRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO.C2H2O4/c1-12-5-13(3-4-18(12)21-2)11-20-19-16-7-14-6-15(9-16)10-17(19)8-14;3-1(4)2(5)6/h3-5,14-17,19-20H,6-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[(4-methoxy-3-methylphenyl)methyl]adamantan-2-amine;oxalic acid?
N-[(4-methoxy-3-methylphenyl)methyl]adamantan-2-amine;oxalic acid has a molecular weight of 375.47 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-methylphenyl)methyl]adamantan-2-amine;oxalic acid is sourced from PubChem (CID 17367800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).