N-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide

C25H30N2O — CID 91679540

IUPACN-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2C)ccc1N
InChIInChI=1S/C25H30N2O/c1-15-7-20(3-5-22(15)26)24(28)27-23-6-4-21(8-16(23)2)25-12-17-9-18(13-25)11-19(10-17)14-25/h3-8,17-19H,9-14,26H2,1-2H3,(H,27,28)
InChIKeyNLKXQNJTNSGKNK-UHFFFAOYSA-N
MW374.53 g/mol
LogP5.61
Rot. Bonds3

About N-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide

N-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide (PubChem CID 91679540) has the molecular formula C25H30N2O and a molecular weight of 374.53 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide
PubChem CID91679540
Molecular FormulaC25H30N2O
Molecular Weight374.53 g/mol
Exact Mass374.24
IUPAC NameN-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2C)ccc1N
InChIInChI=1S/C25H30N2O/c1-15-7-20(3-5-22(15)26)24(28)27-23-6-4-21(8-16(23)2)25-12-17-9-18(13-25)11-19(10-17)14-25/h3-8,17-19H,9-14,26H2,1-2H3,(H,27,28)
InChIKeyNLKXQNJTNSGKNK-UHFFFAOYSA-N
XLogP5.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1-adamantyl)-2-bromophenyl]-4-amino-3-methylbenzamide
CID 91679538
N-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide
CID 4667136
N-[4-(1-adamantyl)-2-methylphenyl]-2,2,2-trifluoroacetamide
CID 91679525
4-[(4-amino-3-fluorobenzoyl)amino]-3-methylbenzoic acid
CID 63188517
4-amino-N-(4-carbamoyl-2-methylphenyl)-3-fluorobenzamide
CID 63188246
N-[4-(1-adamantyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100703536
N-(4-bromo-2-methylphenyl)-3,4-dimethylbenzamide
CID 789005
4-amino-N-(2-iodophenyl)-3-methylbenzamide
CID 28977721
[5-(1-adamantyl)-2-methylphenyl]thiourea
CID 169359271
4-amino-N-(5-bromo-2-fluorophenyl)-3-methylbenzamide
CID 43555167
4-amino-N-(2-bromo-4-fluorophenyl)-3-methylbenzamide
CID 28938520
4-amino-3-hydroxy-N-(4-methoxy-2-methylphenyl)benzamide
CID 107075184

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide?
The IUPAC name of N-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide (CID 91679540) is N-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide.
What is the SMILES notation for N-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide?
The canonical SMILES for N-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide is Cc1cc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2C)ccc1N.
What is the InChIKey of N-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide?
The InChIKey is NLKXQNJTNSGKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O/c1-15-7-20(3-5-22(15)26)24(28)27-23-6-4-21(8-16(23)2)25-12-17-9-18(13-25)11-19(10-17)14-25/h3-8,17-19H,9-14,26H2,1-2H3,(H,27,28).
What are the key properties of N-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide?
N-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide has a molecular weight of 374.53 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide is sourced from PubChem (CID 91679540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).