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

C24H27BrN2O — CID 91679538

IUPACN-[4-(1-adamantyl)-2-bromophenyl]-4-amino-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)ccc1N
InChIInChI=1S/C24H27BrN2O/c1-14-6-18(2-4-21(14)26)23(28)27-22-5-3-19(10-20(22)25)24-11-15-7-16(12-24)9-17(8-15)13-24/h2-6,10,15-17H,7-9,11-13,26H2,1H3,(H,27,28)
InChIKeyYHPZUECOGGXBMM-UHFFFAOYSA-N
MW439.40 g/mol
LogP6.06
Rot. Bonds3

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

N-[4-(1-adamantyl)-2-bromophenyl]-4-amino-3-methylbenzamide (PubChem CID 91679538) has the molecular formula C24H27BrN2O and a molecular weight of 439.40 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-2-bromophenyl]-4-amino-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-2-bromophenyl]-4-amino-3-methylbenzamide
PubChem CID91679538
Molecular FormulaC24H27BrN2O
Molecular Weight439.40 g/mol
Exact Mass438.13
IUPAC NameN-[4-(1-adamantyl)-2-bromophenyl]-4-amino-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)ccc1N
InChIInChI=1S/C24H27BrN2O/c1-14-6-18(2-4-21(14)26)23(28)27-22-5-3-19(10-20(22)25)24-11-15-7-16(12-24)9-17(8-15)13-24/h2-6,10,15-17H,7-9,11-13,26H2,1H3,(H,27,28)
InChIKeyYHPZUECOGGXBMM-UHFFFAOYSA-N
XLogP6.06
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.40
LogP ≤ 56.06
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-methylphenyl]-4-amino-3-methylbenzamide
CID 91679540
N-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide
CID 4667136
4-amino-N-(2-bromo-4-fluorophenyl)-3-methylbenzamide
CID 28938520
N-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide
CID 91679526
methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate
CID 155696969
3-amino-N-(2,4-dibromophenyl)-4-methylbenzamide
CID 43702662
N-(5-amino-2-bromo-4-methylphenyl)-3-hydroxy-4-methylbenzamide
CID 104814446
4-amino-N-(2-bromo-5-chlorophenyl)-3-methylbenzamide
CID 81262936
N-[4-(1-adamantyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100703536
4-amino-3-methyl-N-(2,4,6-tribromophenyl)benzamide
CID 28991635
N-(2-bromo-4-methylphenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 17489421
N-(2-bromo-4-chlorophenyl)-4-hydrazinyl-3-methylbenzamide
CID 81275140

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-2-bromophenyl]-4-amino-3-methylbenzamide?
The IUPAC name of N-[4-(1-adamantyl)-2-bromophenyl]-4-amino-3-methylbenzamide (CID 91679538) is N-[4-(1-adamantyl)-2-bromophenyl]-4-amino-3-methylbenzamide.
What is the SMILES notation for N-[4-(1-adamantyl)-2-bromophenyl]-4-amino-3-methylbenzamide?
The canonical SMILES for N-[4-(1-adamantyl)-2-bromophenyl]-4-amino-3-methylbenzamide is Cc1cc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)ccc1N.
What is the InChIKey of N-[4-(1-adamantyl)-2-bromophenyl]-4-amino-3-methylbenzamide?
The InChIKey is YHPZUECOGGXBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O/c1-14-6-18(2-4-21(14)26)23(28)27-22-5-3-19(10-20(22)25)24-11-15-7-16(12-24)9-17(8-15)13-24/h2-6,10,15-17H,7-9,11-13,26H2,1H3,(H,27,28).
What are the key properties of N-[4-(1-adamantyl)-2-bromophenyl]-4-amino-3-methylbenzamide?
N-[4-(1-adamantyl)-2-bromophenyl]-4-amino-3-methylbenzamide has a molecular weight of 439.40 g/mol, XLogP of 6.06, 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-bromophenyl]-4-amino-3-methylbenzamide is sourced from PubChem (CID 91679538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).