3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide

C18H21BrClNO — CID 55342373

IUPAC3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c(Cl)c1
InChIInChI=1S/C18H21BrClNO/c1-11-2-3-15(14(20)4-11)21-16(22)17-6-12-5-13(7-17)9-18(19,8-12)10-17/h2-4,12-13H,5-10H2,1H3,(H,21,22)
InChIKeyAGNNXOZFDAVHQW-UHFFFAOYSA-N
MW382.73 g/mol
LogP5.32
Rot. Bonds2

About 3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide

3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide (PubChem CID 55342373) has the molecular formula C18H21BrClNO and a molecular weight of 382.73 g/mol. Its IUPAC name is 3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide
PubChem CID55342373
Molecular FormulaC18H21BrClNO
Molecular Weight382.73 g/mol
Exact Mass381.05
IUPAC Name3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c(Cl)c1
InChIInChI=1S/C18H21BrClNO/c1-11-2-3-15(14(20)4-11)21-16(22)17-6-12-5-13(7-17)9-18(19,8-12)10-17/h2-4,12-13H,5-10H2,1H3,(H,21,22)
InChIKeyAGNNXOZFDAVHQW-UHFFFAOYSA-N
XLogP5.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.73
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 7698259
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451
(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide
CID 7732999
(5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide
CID 98464635
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661
(5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2379502
3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide
CID 55369511
N-(2-chloro-4-iodophenyl)adamantane-1-carboxamide
CID 107606816
(5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide
CID 98385692
(5S,7S)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 98070297
(5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 7330846
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98401636

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide?
The IUPAC name of 3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide (CID 55342373) is 3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide?
The canonical SMILES for 3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide is Cc1ccc(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c(Cl)c1.
What is the InChIKey of 3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide?
The InChIKey is AGNNXOZFDAVHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClNO/c1-11-2-3-15(14(20)4-11)21-16(22)17-6-12-5-13(7-17)9-18(19,8-12)10-17/h2-4,12-13H,5-10H2,1H3,(H,21,22).
What are the key properties of 3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide?
3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide has a molecular weight of 382.73 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 55342373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).