1-N-(3-methyl-1-adamantyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diamine

C20H26N4O — CID 146637261

IUPAC1-N-(3-methyl-1-adamantyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diamine
SMILESCc1noc(-c2ccc(NC34CC5CC(CC(C)(C5)C3)C4)c(N)c2)n1
InChIInChI=1S/C20H26N4O/c1-12-22-18(25-24-12)15-3-4-17(16(21)6-15)23-20-9-13-5-14(10-20)8-19(2,7-13)11-20/h3-4,6,13-14,23H,5,7-11,21H2,1-2H3
InChIKeyRBCKIAWBXRWXBI-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.40
Rot. Bonds3

About 1-N-(3-methyl-1-adamantyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diamine

1-N-(3-methyl-1-adamantyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diamine (PubChem CID 146637261) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-N-(3-methyl-1-adamantyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-methyl-1-adamantyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diamine
PubChem CID146637261
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name1-N-(3-methyl-1-adamantyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diamine
SMILESCc1noc(-c2ccc(NC34CC5CC(CC(C)(C5)C3)C4)c(N)c2)n1
InChIInChI=1S/C20H26N4O/c1-12-22-18(25-24-12)15-3-4-17(16(21)6-15)23-20-9-13-5-14(10-20)8-19(2,7-13)11-20/h3-4,6,13-14,23H,5,7-11,21H2,1-2H3
InChIKeyRBCKIAWBXRWXBI-UHFFFAOYSA-N
XLogP4.40
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-cyclohexyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-N-(1-tricyclo[5.3.1.04,9]undecanyl)benzene-1,2-diamine
CID 166767600
ethane;2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 171813495
5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 171795351
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 81494253
N-cyclohexyl-2-(cyclohexylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 166767624
N-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 82468711
3-methyl-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 91136063
4-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
CID 3692407
5-[2-(2,8-diazaspiro[4.5]decan-2-yl)-4-pyridinyl]-3-methyl-1,2,4-oxadiazole
CID 56713734
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 61412594
5-(3H-benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole
CID 94069320
5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 28529083

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methyl-1-adamantyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diamine?
The IUPAC name of 1-N-(3-methyl-1-adamantyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diamine (CID 146637261) is 1-N-(3-methyl-1-adamantyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-(3-methyl-1-adamantyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diamine?
The canonical SMILES for 1-N-(3-methyl-1-adamantyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diamine is Cc1noc(-c2ccc(NC34CC5CC(CC(C)(C5)C3)C4)c(N)c2)n1.
What is the InChIKey of 1-N-(3-methyl-1-adamantyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diamine?
The InChIKey is RBCKIAWBXRWXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-12-22-18(25-24-12)15-3-4-17(16(21)6-15)23-20-9-13-5-14(10-20)8-19(2,7-13)11-20/h3-4,6,13-14,23H,5,7-11,21H2,1-2H3.
What are the key properties of 1-N-(3-methyl-1-adamantyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diamine?
1-N-(3-methyl-1-adamantyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diamine has a molecular weight of 338.45 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methyl-1-adamantyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diamine is sourced from PubChem (CID 146637261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).